 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/crystal_high_Mg_re_ligand_colIII_flipped_6_2.com
 Output=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/crystal_high_Mg_re_ligand_colIII_flipped_6_2.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-31454.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=     31458.
  
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            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
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 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                16-Jun-2020 
 ******************************************
 %chk=crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 1
 C                    -1   -4.07168   2.53999   3.55948 
 C                    0    -3.32981   1.18152   3.65347 
 C                    0    -2.0823    1.11121   2.81679 
 C                    0    -1.69676   0.25656   1.79477 
 N                    0    -1.00683   2.00124   2.97021 
 C                    0    -0.02947   1.66855   2.06463 
 N                    0    -0.41583   0.61218   1.33444 
 C                    -1   -5.23028   0.89873   0.14672 
 C                    0    -5.86722  -0.17244  -0.76564 
 C                    0    -5.23968  -1.57553  -0.57734 
 C                    0    -3.75742  -1.57389  -0.94266 
 O                    0    -3.36282  -1.07658  -2.04969 
 O                    0    -2.90996  -2.07241  -0.03832 
 C                    -1   -2.26739   4.23783  -2.98316 
 C                    0    -0.99439   3.84055  -3.75955 
 C                    0    -0.19276   2.76414  -3.07583 
 C                    0    -0.32116   2.12247  -1.85343 
 N                    0     0.93169   2.16832  -3.67306 
 C                    0     1.43058   1.20837  -2.82719 
 N                    0     0.69177   1.15846  -1.71038 
 C                    -1    4.68598   4.0033    1.4882 
 C                    0     5.1608    2.62495   1.99749 
 C                    0     4.19242   1.52559   1.65211 
 C                    0     3.2028    1.43262   0.68383 
 N                    0     4.13439   0.30159   2.33773 
 C                    0     3.13526  -0.46932   1.78774 
 N                    0     2.55445   0.19395   0.78233 
 H                    0    -4.98526   2.5156    4.16489 
 H                    0    -4.35355   2.76037   2.52394 
 H                    0    -3.45492   3.37039   3.93048 
 H                    0    -3.99786   0.37855   3.32404 
 H                    0    -3.08878   0.97214   4.70666 
 H                    0    -2.24861  -0.56504   1.36073 
 H                    0    -0.96669   2.76685   3.63025 
 H                    0     0.90825   2.1914    1.97392 
 H                    0    -4.16013   1.01049  -0.06909 
 H                    0    -5.3413    0.62646   1.2061 
 H                    0    -5.71118   1.87496  -0.00251 
 H                    0    -6.94597  -0.23465  -0.56341 
 H                    0    -5.74582   0.12133  -1.81552 
 H                    0    -5.3528   -1.92537   0.4552 
 H                    0    -5.75384  -2.29056  -1.23527 
 H                    0    -2.9366    3.37849  -2.85824 
 H                    0    -2.8132    5.01693  -3.52671 
 H                    0    -2.02084   4.63197  -1.9892 
 H                    0    -1.28208   3.49284  -4.76313 
 H                    0    -0.36554   4.73193  -3.90707 
 H                    0    -1.07473   2.26032  -1.09649 
 H                    0     1.29551   2.39181  -4.59079 
 H                    0     2.26583   0.56268  -3.04207 
 H                    0     4.57996   4.0092    0.39659 
 H                    0     3.7202    4.27751   1.92944 
 H                    0     5.41368   4.77823   1.75361 
 H                    0     5.29646   2.66712   3.0882 
 H                    0     6.14998   2.40233   1.57091 
 H                    0     2.91546   2.15579  -0.06125 
 H                    0     4.72165   0.03675   3.11856 
 H                    0     2.84433  -1.44995   2.1269 
 O                    0    -0.79237  -1.39341  -1.07002 
 H                    0    -1.22754  -1.05551  -1.88636 
 H                    0    -1.65771  -1.78391  -0.51807 
 C                    0     2.98275  -2.51787  -1.5799 
 O                    0     2.28272  -1.46794  -1.70419 
 N                    0     2.44038  -3.71063  -1.18986 
 C                    0     1.00344  -3.90008  -0.97619 
 C                    0     0.52521  -3.44035   0.40889 
 O                    0     0.98945  -2.36982   0.92679 
 N                    0    -0.44869  -4.17781   0.9825 
 H                    0     0.45005  -3.26418  -1.67914 
 H                    0     0.75047  -4.94894  -1.1639 
 H                    0     3.05554  -4.50557  -1.06494 
 H                    0    -0.80406  -4.98166   0.47496 
 C                    0    -1.21373  -3.74757   2.16913 
 H                    0    -1.37167  -4.60159   2.83576 
 H                    0    -0.64151  -2.97842   2.69171 
 H                    0    -2.1737   -3.32858   1.84519 
 C                    0     4.46995  -2.51088  -1.88428 
 H                    0     4.61641  -2.32745  -2.95534 
 H                    0     4.94282  -1.68647  -1.34117 
 H                    0     4.96965  -3.44888  -1.62136 
 Mg                   0     0.75944  -0.39487  -0.22331 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.0717         Frozen                          !
 ! Y1    R(1,-2)                 2.54           Frozen                          !
 ! Z1    R(1,-3)                 3.5595         Frozen                          !
 ! X8    R(8,-1)                -5.2303         Frozen                          !
 ! Y8    R(8,-2)                 0.8987         Frozen                          !
 ! Z8    R(8,-3)                 0.1467         Frozen                          !
 ! X14   R(14,-1)               -2.2674         Frozen                          !
 ! Y14   R(14,-2)                4.2378         Frozen                          !
 ! Z14   R(14,-3)               -2.9832         Frozen                          !
 ! X21   R(21,-1)                4.686          Frozen                          !
 ! Y21   R(21,-2)                4.0033         Frozen                          !
 ! Z21   R(21,-3)                1.4882         Frozen                          !
 ! R1    R(1,2)                  1.5507         estimate D2E/DX2                !
 ! R2    R(1,28)                 1.0962         estimate D2E/DX2                !
 ! R3    R(1,29)                 1.0956         estimate D2E/DX2                !
 ! R4    R(1,30)                 1.0989         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5037         estimate D2E/DX2                !
 ! R6    R(2,31)                 1.0952         estimate D2E/DX2                !
 ! R7    R(2,32)                 1.1005         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3869         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4044         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4068         estimate D2E/DX2                !
 ! R11   R(4,33)                 1.0807         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3733         estimate D2E/DX2                !
 ! R13   R(5,34)                 1.0116         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.341          estimate D2E/DX2                !
 ! R15   R(6,35)                 1.0775         estimate D2E/DX2                !
 ! R16   R(7,81)                 2.1959         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5445         estimate D2E/DX2                !
 ! R18   R(8,36)                 1.0974         estimate D2E/DX2                !
 ! R19   R(8,37)                 1.0994         estimate D2E/DX2                !
 ! R20   R(8,38)                 1.0984         estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5485         estimate D2E/DX2                !
 ! R22   R(9,39)                 1.0993         estimate D2E/DX2                !
 ! R23   R(9,40)                 1.0969         estimate D2E/DX2                !
 ! R24   R(10,11)                1.5266         estimate D2E/DX2                !
 ! R25   R(10,41)                1.096          estimate D2E/DX2                !
 ! R26   R(10,42)                1.0993         estimate D2E/DX2                !
 ! R27   R(11,12)                1.2761         estimate D2E/DX2                !
 ! R28   R(11,13)                1.3359         estimate D2E/DX2                !
 ! R29   R(12,60)                2.1416         estimate D2E/DX2                !
 ! R30   R(13,61)                1.3717         estimate D2E/DX2                !
 ! R31   R(14,15)                1.5431         estimate D2E/DX2                !
 ! R32   R(14,43)                1.0963         estimate D2E/DX2                !
 ! R33   R(14,44)                1.0956         estimate D2E/DX2                !
 ! R34   R(14,45)                1.0973         estimate D2E/DX2                !
 ! R35   R(15,16)                1.5062         estimate D2E/DX2                !
 ! R36   R(15,46)                1.1004         estimate D2E/DX2                !
 ! R37   R(15,47)                1.1008         estimate D2E/DX2                !
 ! R38   R(16,17)                1.3865         estimate D2E/DX2                !
 ! R39   R(16,18)                1.4057         estimate D2E/DX2                !
 ! R40   R(17,20)                1.4056         estimate D2E/DX2                !
 ! R41   R(17,48)                1.0769         estimate D2E/DX2                !
 ! R42   R(18,19)                1.3733         estimate D2E/DX2                !
 ! R43   R(18,49)                1.0122         estimate D2E/DX2                !
 ! R44   R(19,20)                1.34           estimate D2E/DX2                !
 ! R45   R(19,50)                1.0774         estimate D2E/DX2                !
 ! R46   R(20,81)                2.1515         estimate D2E/DX2                !
 ! R47   R(21,22)                1.5442         estimate D2E/DX2                !
 ! R48   R(21,51)                1.0968         estimate D2E/DX2                !
 ! R49   R(21,52)                1.0966         estimate D2E/DX2                !
 ! R50   R(21,53)                1.0957         estimate D2E/DX2                !
 ! R51   R(22,23)                1.5052         estimate D2E/DX2                !
 ! R52   R(22,54)                1.0999         estimate D2E/DX2                !
 ! R53   R(22,55)                1.1            estimate D2E/DX2                !
 ! R54   R(23,24)                1.3876         estimate D2E/DX2                !
 ! R55   R(23,25)                1.4041         estimate D2E/DX2                !
 ! R56   R(24,27)                1.4016         estimate D2E/DX2                !
 ! R57   R(24,56)                1.0774         estimate D2E/DX2                !
 ! R58   R(25,26)                1.3766         estimate D2E/DX2                !
 ! R59   R(25,57)                1.0123         estimate D2E/DX2                !
 ! R60   R(26,27)                1.3372         estimate D2E/DX2                !
 ! R61   R(26,58)                1.0776         estimate D2E/DX2                !
 ! R62   R(27,81)                2.1401         estimate D2E/DX2                !
 ! R63   R(59,60)                0.9849         estimate D2E/DX2                !
 ! R64   R(59,61)                1.0982         estimate D2E/DX2                !
 ! R65   R(59,81)                2.0303         estimate D2E/DX2                !
 ! R66   R(62,63)                1.268          estimate D2E/DX2                !
 ! R67   R(62,64)                1.3671         estimate D2E/DX2                !
 ! R68   R(62,77)                1.518          estimate D2E/DX2                !
 ! R69   R(63,81)                2.3801         estimate D2E/DX2                !
 ! R70   R(64,65)                1.465          estimate D2E/DX2                !
 ! R71   R(64,71)                1.0129         estimate D2E/DX2                !
 ! R72   R(65,66)                1.5357         estimate D2E/DX2                !
 ! R73   R(65,69)                1.0976         estimate D2E/DX2                !
 ! R74   R(65,70)                1.0951         estimate D2E/DX2                !
 ! R75   R(66,67)                1.2766         estimate D2E/DX2                !
 ! R76   R(66,68)                1.3496         estimate D2E/DX2                !
 ! R77   R(67,81)                2.297          estimate D2E/DX2                !
 ! R78   R(68,72)                1.0149         estimate D2E/DX2                !
 ! R79   R(68,73)                1.476          estimate D2E/DX2                !
 ! R80   R(73,74)                1.0949         estimate D2E/DX2                !
 ! R81   R(73,75)                1.0918         estimate D2E/DX2                !
 ! R82   R(73,76)                1.0964         estimate D2E/DX2                !
 ! R83   R(77,78)                1.0965         estimate D2E/DX2                !
 ! R84   R(77,79)                1.0946         estimate D2E/DX2                !
 ! R85   R(77,80)                1.0948         estimate D2E/DX2                !
 ! A1    A(2,1,28)             110.2267         estimate D2E/DX2                !
 ! A2    A(2,1,29)             110.8909         estimate D2E/DX2                !
 ! A3    A(2,1,30)             111.9023         estimate D2E/DX2                !
 ! A4    A(28,1,29)            108.1826         estimate D2E/DX2                !
 ! A5    A(28,1,30)            107.3429         estimate D2E/DX2                !
 ! A6    A(29,1,30)            108.1488         estimate D2E/DX2                !
 ! A7    A(1,2,3)              113.8362         estimate D2E/DX2                !
 ! A8    A(1,2,31)             109.4038         estimate D2E/DX2                !
 ! A9    A(1,2,32)             109.2354         estimate D2E/DX2                !
 ! A10   A(3,2,31)             107.7215         estimate D2E/DX2                !
 ! A11   A(3,2,32)             109.991          estimate D2E/DX2                !
 ! A12   A(31,2,32)            106.3769         estimate D2E/DX2                !
 ! A13   A(2,3,4)              132.0229         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.017          estimate D2E/DX2                !
 ! A15   A(4,3,5)              104.9601         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.783          estimate D2E/DX2                !
 ! A17   A(3,4,33)             128.4966         estimate D2E/DX2                !
 ! A18   A(7,4,33)             121.7152         estimate D2E/DX2                !
 ! A19   A(3,5,6)              108.6288         estimate D2E/DX2                !
 ! A20   A(3,5,34)             125.5402         estimate D2E/DX2                !
 ! A21   A(6,5,34)             125.8262         estimate D2E/DX2                !
 ! A22   A(5,6,7)              110.1718         estimate D2E/DX2                !
 ! A23   A(5,6,35)             123.8723         estimate D2E/DX2                !
 ! A24   A(7,6,35)             125.9552         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.4563         estimate D2E/DX2                !
 ! A26   A(4,7,81)             127.1216         estimate D2E/DX2                !
 ! A27   A(6,7,81)             126.3928         estimate D2E/DX2                !
 ! A28   A(9,8,36)             110.8923         estimate D2E/DX2                !
 ! A29   A(9,8,37)             110.8425         estimate D2E/DX2                !
 ! A30   A(9,8,38)             110.8288         estimate D2E/DX2                !
 ! A31   A(36,8,37)            108.2512         estimate D2E/DX2                !
 ! A32   A(36,8,38)            108.0416         estimate D2E/DX2                !
 ! A33   A(37,8,38)            107.8663         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.9201         estimate D2E/DX2                !
 ! A35   A(8,9,39)             109.5882         estimate D2E/DX2                !
 ! A36   A(8,9,40)             109.5118         estimate D2E/DX2                !
 ! A37   A(10,9,39)            108.9063         estimate D2E/DX2                !
 ! A38   A(10,9,40)            108.3117         estimate D2E/DX2                !
 ! A39   A(39,9,40)            107.4475         estimate D2E/DX2                !
 ! A40   A(9,10,11)            111.3091         estimate D2E/DX2                !
 ! A41   A(9,10,41)            111.219          estimate D2E/DX2                !
 ! A42   A(9,10,42)            109.0886         estimate D2E/DX2                !
 ! A43   A(11,10,41)           109.0257         estimate D2E/DX2                !
 ! A44   A(11,10,42)           108.1554         estimate D2E/DX2                !
 ! A45   A(41,10,42)           107.9349         estimate D2E/DX2                !
 ! A46   A(10,11,12)           120.5464         estimate D2E/DX2                !
 ! A47   A(10,11,13)           116.9721         estimate D2E/DX2                !
 ! A48   A(12,11,13)           122.4473         estimate D2E/DX2                !
 ! A49   A(11,12,60)           104.2391         estimate D2E/DX2                !
 ! A50   A(11,13,61)           105.3009         estimate D2E/DX2                !
 ! A51   A(15,14,43)           111.0452         estimate D2E/DX2                !
 ! A52   A(15,14,44)           110.1481         estimate D2E/DX2                !
 ! A53   A(15,14,45)           111.2763         estimate D2E/DX2                !
 ! A54   A(43,14,44)           108.0492         estimate D2E/DX2                !
 ! A55   A(43,14,45)           108.3902         estimate D2E/DX2                !
 ! A56   A(44,14,45)           107.8119         estimate D2E/DX2                !
 ! A57   A(14,15,16)           113.2443         estimate D2E/DX2                !
 ! A58   A(14,15,46)           108.9385         estimate D2E/DX2                !
 ! A59   A(14,15,47)           109.2825         estimate D2E/DX2                !
 ! A60   A(16,15,46)           109.1059         estimate D2E/DX2                !
 ! A61   A(16,15,47)           109.6017         estimate D2E/DX2                !
 ! A62   A(46,15,47)           106.4395         estimate D2E/DX2                !
 ! A63   A(15,16,17)           132.9711         estimate D2E/DX2                !
 ! A64   A(15,16,18)           122.3956         estimate D2E/DX2                !
 ! A65   A(17,16,18)           104.6246         estimate D2E/DX2                !
 ! A66   A(16,17,20)           109.8998         estimate D2E/DX2                !
 ! A67   A(16,17,48)           128.6977         estimate D2E/DX2                !
 ! A68   A(20,17,48)           121.3651         estimate D2E/DX2                !
 ! A69   A(16,18,19)           108.9768         estimate D2E/DX2                !
 ! A70   A(16,18,49)           125.39           estimate D2E/DX2                !
 ! A71   A(19,18,49)           125.6071         estimate D2E/DX2                !
 ! A72   A(18,19,20)           109.822          estimate D2E/DX2                !
 ! A73   A(18,19,50)           125.2913         estimate D2E/DX2                !
 ! A74   A(20,19,50)           124.844          estimate D2E/DX2                !
 ! A75   A(17,20,19)           106.6754         estimate D2E/DX2                !
 ! A76   A(17,20,81)           126.0267         estimate D2E/DX2                !
 ! A77   A(19,20,81)           125.8466         estimate D2E/DX2                !
 ! A78   A(22,21,51)           111.2705         estimate D2E/DX2                !
 ! A79   A(22,21,52)           111.1787         estimate D2E/DX2                !
 ! A80   A(22,21,53)           110.3148         estimate D2E/DX2                !
 ! A81   A(51,21,52)           108.3            estimate D2E/DX2                !
 ! A82   A(51,21,53)           107.5476         estimate D2E/DX2                !
 ! A83   A(52,21,53)           108.0946         estimate D2E/DX2                !
 ! A84   A(21,22,23)           112.2357         estimate D2E/DX2                !
 ! A85   A(21,22,54)           109.3133         estimate D2E/DX2                !
 ! A86   A(21,22,55)           109.2228         estimate D2E/DX2                !
 ! A87   A(23,22,54)           109.5661         estimate D2E/DX2                !
 ! A88   A(23,22,55)           109.9828         estimate D2E/DX2                !
 ! A89   A(54,22,55)           106.3442         estimate D2E/DX2                !
 ! A90   A(22,23,24)           131.9023         estimate D2E/DX2                !
 ! A91   A(22,23,25)           123.4504         estimate D2E/DX2                !
 ! A92   A(24,23,25)           104.6461         estimate D2E/DX2                !
 ! A93   A(23,24,27)           109.8812         estimate D2E/DX2                !
 ! A94   A(23,24,56)           128.8893         estimate D2E/DX2                !
 ! A95   A(27,24,56)           121.2294         estimate D2E/DX2                !
 ! A96   A(23,25,26)           108.8489         estimate D2E/DX2                !
 ! A97   A(23,25,57)           125.5017         estimate D2E/DX2                !
 ! A98   A(26,25,57)           125.6424         estimate D2E/DX2                !
 ! A99   A(25,26,27)           109.7471         estimate D2E/DX2                !
 ! A100  A(25,26,58)           125.4361         estimate D2E/DX2                !
 ! A101  A(27,26,58)           124.8014         estimate D2E/DX2                !
 ! A102  A(24,27,26)           106.8748         estimate D2E/DX2                !
 ! A103  A(24,27,81)           126.7363         estimate D2E/DX2                !
 ! A104  A(26,27,81)           125.5309         estimate D2E/DX2                !
 ! A105  A(60,59,61)           100.978          estimate D2E/DX2                !
 ! A106  A(60,59,81)           120.9747         estimate D2E/DX2                !
 ! A107  A(61,59,81)           124.5806         estimate D2E/DX2                !
 ! A108  A(12,60,59)           120.0256         estimate D2E/DX2                !
 ! A109  A(63,62,64)           122.0975         estimate D2E/DX2                !
 ! A110  A(63,62,77)           121.1566         estimate D2E/DX2                !
 ! A111  A(64,62,77)           116.7373         estimate D2E/DX2                !
 ! A112  A(62,63,81)           131.7323         estimate D2E/DX2                !
 ! A113  A(62,64,65)           122.9261         estimate D2E/DX2                !
 ! A114  A(62,64,71)           118.6185         estimate D2E/DX2                !
 ! A115  A(65,64,71)           118.4375         estimate D2E/DX2                !
 ! A116  A(64,65,66)           113.4695         estimate D2E/DX2                !
 ! A117  A(64,65,69)           109.0376         estimate D2E/DX2                !
 ! A118  A(64,65,70)           108.9905         estimate D2E/DX2                !
 ! A119  A(66,65,69)           104.3104         estimate D2E/DX2                !
 ! A120  A(66,65,70)           111.6759         estimate D2E/DX2                !
 ! A121  A(69,65,70)           109.1854         estimate D2E/DX2                !
 ! A122  A(65,66,67)           120.243          estimate D2E/DX2                !
 ! A123  A(65,66,68)           116.3895         estimate D2E/DX2                !
 ! A124  A(67,66,68)           123.2447         estimate D2E/DX2                !
 ! A125  A(66,67,81)           118.7808         estimate D2E/DX2                !
 ! A126  A(66,68,72)           118.2247         estimate D2E/DX2                !
 ! A127  A(66,68,73)           123.8117         estimate D2E/DX2                !
 ! A128  A(72,68,73)           116.8356         estimate D2E/DX2                !
 ! A129  A(68,73,74)           109.6889         estimate D2E/DX2                !
 ! A130  A(68,73,75)           108.572          estimate D2E/DX2                !
 ! A131  A(68,73,76)           109.1293         estimate D2E/DX2                !
 ! A132  A(74,73,75)           109.492          estimate D2E/DX2                !
 ! A133  A(74,73,76)           110.5905         estimate D2E/DX2                !
 ! A134  A(75,73,76)           109.3348         estimate D2E/DX2                !
 ! A135  A(62,77,78)           109.1168         estimate D2E/DX2                !
 ! A136  A(62,77,79)           109.0989         estimate D2E/DX2                !
 ! A137  A(62,77,80)           113.2685         estimate D2E/DX2                !
 ! A138  A(78,77,79)           107.5156         estimate D2E/DX2                !
 ! A139  A(78,77,80)           108.4777         estimate D2E/DX2                !
 ! A140  A(79,77,80)           109.2035         estimate D2E/DX2                !
 ! A141  A(7,81,20)             98.1857         estimate D2E/DX2                !
 ! A142  A(7,81,27)             89.3917         estimate D2E/DX2                !
 ! A143  A(7,81,59)             96.4489         estimate D2E/DX2                !
 ! A144  A(7,81,67)             95.3194         estimate D2E/DX2                !
 ! A145  A(20,81,27)            98.7732         estimate D2E/DX2                !
 ! A146  A(20,81,59)            92.4528         estimate D2E/DX2                !
 ! A147  A(20,81,63)            85.1576         estimate D2E/DX2                !
 ! A148  A(27,81,63)            83.0853         estimate D2E/DX2                !
 ! A149  A(27,81,67)            85.256          estimate D2E/DX2                !
 ! A150  A(59,81,63)            90.4562         estimate D2E/DX2                !
 ! A151  A(59,81,67)            82.0956         estimate D2E/DX2                !
 ! A152  A(63,81,67)            81.9409         estimate D2E/DX2                !
 ! A153  L(13,61,59,3,-1)      180.4782         estimate D2E/DX2                !
 ! A154  L(7,81,63,20,-1)      183.3433         estimate D2E/DX2                !
 ! A155  L(20,81,67,7,-1)      193.5051         estimate D2E/DX2                !
 ! A156  L(27,81,59,7,-1)      185.8407         estimate D2E/DX2                !
 ! A157  L(13,61,59,3,-2)      194.4164         estimate D2E/DX2                !
 ! A158  L(7,81,63,20,-2)      172.8726         estimate D2E/DX2                !
 ! A159  L(20,81,67,7,-2)      176.0454         estimate D2E/DX2                !
 ! A160  L(27,81,59,7,-2)      192.2029         estimate D2E/DX2                !
 ! D1    D(28,1,2,3)           178.224          estimate D2E/DX2                !
 ! D2    D(28,1,2,31)           57.6645         estimate D2E/DX2                !
 ! D3    D(28,1,2,32)          -58.4082         estimate D2E/DX2                !
 ! D4    D(29,1,2,3)            58.4495         estimate D2E/DX2                !
 ! D5    D(29,1,2,31)          -62.1099         estimate D2E/DX2                !
 ! D6    D(29,1,2,32)         -178.1827         estimate D2E/DX2                !
 ! D7    D(30,1,2,3)           -62.4006         estimate D2E/DX2                !
 ! D8    D(30,1,2,31)          177.04           estimate D2E/DX2                !
 ! D9    D(30,1,2,32)           60.9673         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -121.7557         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             58.3546         estimate D2E/DX2                !
 ! D12   D(31,2,3,4)            -0.2571         estimate D2E/DX2                !
 ! D13   D(31,2,3,5)           179.8532         estimate D2E/DX2                !
 ! D14   D(32,2,3,4)           115.2885         estimate D2E/DX2                !
 ! D15   D(32,2,3,5)           -64.6012         estimate D2E/DX2                !
 ! D16   D(2,3,4,7)           -179.8071         estimate D2E/DX2                !
 ! D17   D(2,3,4,33)             1.0263         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)              0.0972         estimate D2E/DX2                !
 ! D19   D(5,3,4,33)          -179.0694         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)            179.8421         estimate D2E/DX2                !
 ! D21   D(2,3,5,34)            -0.9123         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)             -0.0731         estimate D2E/DX2                !
 ! D23   D(4,3,5,34)           179.1725         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)             -0.086          estimate D2E/DX2                !
 ! D25   D(3,4,7,81)           178.0351         estimate D2E/DX2                !
 ! D26   D(33,4,7,6)           179.1472         estimate D2E/DX2                !
 ! D27   D(33,4,7,81)           -2.7317         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.0221         estimate D2E/DX2                !
 ! D29   D(3,5,6,35)          -179.6862         estimate D2E/DX2                !
 ! D30   D(34,5,6,7)          -179.2208         estimate D2E/DX2                !
 ! D31   D(34,5,6,35)            1.0709         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)              0.0382         estimate D2E/DX2                !
 ! D33   D(5,6,7,81)          -178.1007         estimate D2E/DX2                !
 ! D34   D(35,6,7,4)           179.739          estimate D2E/DX2                !
 ! D35   D(35,6,7,81)            1.6001         estimate D2E/DX2                !
 ! D36   D(4,7,81,20)          111.8788         estimate D2E/DX2                !
 ! D37   D(4,7,81,27)         -149.345          estimate D2E/DX2                !
 ! D38   D(4,7,81,59)           18.4521         estimate D2E/DX2                !
 ! D39   D(4,7,81,67)          -64.1666         estimate D2E/DX2                !
 ! D40   D(6,7,81,20)          -70.3599         estimate D2E/DX2                !
 ! D41   D(6,7,81,27)           28.4164         estimate D2E/DX2                !
 ! D42   D(6,7,81,59)         -163.7865         estimate D2E/DX2                !
 ! D43   D(6,7,81,67)          113.5947         estimate D2E/DX2                !
 ! D44   D(36,8,9,10)           60.9464         estimate D2E/DX2                !
 ! D45   D(36,8,9,39)         -177.4613         estimate D2E/DX2                !
 ! D46   D(36,8,9,40)          -59.8329         estimate D2E/DX2                !
 ! D47   D(37,8,9,10)          -59.3199         estimate D2E/DX2                !
 ! D48   D(37,8,9,39)           62.2725         estimate D2E/DX2                !
 ! D49   D(37,8,9,40)          179.9009         estimate D2E/DX2                !
 ! D50   D(38,8,9,10)         -179.0603         estimate D2E/DX2                !
 ! D51   D(38,8,9,39)          -57.4679         estimate D2E/DX2                !
 ! D52   D(38,8,9,40)           60.1605         estimate D2E/DX2                !
 ! D53   D(8,9,10,11)          -62.1154         estimate D2E/DX2                !
 ! D54   D(8,9,10,41)           59.6746         estimate D2E/DX2                !
 ! D55   D(8,9,10,42)          178.6157         estimate D2E/DX2                !
 ! D56   D(39,9,10,11)         175.908          estimate D2E/DX2                !
 ! D57   D(39,9,10,41)         -62.302          estimate D2E/DX2                !
 ! D58   D(39,9,10,42)          56.6391         estimate D2E/DX2                !
 ! D59   D(40,9,10,11)          59.3449         estimate D2E/DX2                !
 ! D60   D(40,9,10,41)        -178.8651         estimate D2E/DX2                !
 ! D61   D(40,9,10,42)         -59.924          estimate D2E/DX2                !
 ! D62   D(9,10,11,12)         -49.791          estimate D2E/DX2                !
 ! D63   D(9,10,11,13)         128.1345         estimate D2E/DX2                !
 ! D64   D(41,10,11,12)       -172.8462         estimate D2E/DX2                !
 ! D65   D(41,10,11,13)          5.0792         estimate D2E/DX2                !
 ! D66   D(42,10,11,12)         70.0327         estimate D2E/DX2                !
 ! D67   D(42,10,11,13)       -112.0419         estimate D2E/DX2                !
 ! D68   D(10,11,12,60)        171.149          estimate D2E/DX2                !
 ! D69   D(13,11,12,60)         -6.66           estimate D2E/DX2                !
 ! D70   D(10,11,13,61)       -171.7013         estimate D2E/DX2                !
 ! D71   D(12,11,13,61)          6.1815         estimate D2E/DX2                !
 ! D72   D(11,12,60,59)          0.1501         estimate D2E/DX2                !
 ! D73   D(11,13,59,60)         -6.244          estimate D2E/DX2                !
 ! D74   D(11,13,59,81)        128.7643         estimate D2E/DX2                !
 ! D75   D(43,14,15,16)        -60.0027         estimate D2E/DX2                !
 ! D76   D(43,14,15,46)         61.598          estimate D2E/DX2                !
 ! D77   D(43,14,15,47)        177.5121         estimate D2E/DX2                !
 ! D78   D(44,14,15,16)       -179.6585         estimate D2E/DX2                !
 ! D79   D(44,14,15,46)        -58.0578         estimate D2E/DX2                !
 ! D80   D(44,14,15,47)         57.8563         estimate D2E/DX2                !
 ! D81   D(45,14,15,16)         60.834          estimate D2E/DX2                !
 ! D82   D(45,14,15,46)       -177.5654         estimate D2E/DX2                !
 ! D83   D(45,14,15,47)        -61.6512         estimate D2E/DX2                !
 ! D84   D(14,15,16,17)         -4.9168         estimate D2E/DX2                !
 ! D85   D(14,15,16,18)        173.8303         estimate D2E/DX2                !
 ! D86   D(46,15,16,17)       -126.4235         estimate D2E/DX2                !
 ! D87   D(46,15,16,18)         52.3236         estimate D2E/DX2                !
 ! D88   D(47,15,16,17)        117.3908         estimate D2E/DX2                !
 ! D89   D(47,15,16,18)        -63.8621         estimate D2E/DX2                !
 ! D90   D(15,16,17,20)        178.6524         estimate D2E/DX2                !
 ! D91   D(15,16,17,48)          0.8837         estimate D2E/DX2                !
 ! D92   D(18,16,17,20)         -0.2543         estimate D2E/DX2                !
 ! D93   D(18,16,17,48)       -178.023          estimate D2E/DX2                !
 ! D94   D(15,16,18,19)       -178.671          estimate D2E/DX2                !
 ! D95   D(15,16,18,49)         -0.4486         estimate D2E/DX2                !
 ! D96   D(17,16,18,19)          0.3815         estimate D2E/DX2                !
 ! D97   D(17,16,18,49)        178.604          estimate D2E/DX2                !
 ! D98   D(16,17,20,19)          0.034          estimate D2E/DX2                !
 ! D99   D(16,17,20,81)       -166.8073         estimate D2E/DX2                !
 ! D100  D(48,17,20,19)        177.9946         estimate D2E/DX2                !
 ! D101  D(48,17,20,81)         11.1534         estimate D2E/DX2                !
 ! D102  D(16,18,19,20)         -0.3806         estimate D2E/DX2                !
 ! D103  D(16,18,19,50)        177.3302         estimate D2E/DX2                !
 ! D104  D(49,18,19,20)       -178.5982         estimate D2E/DX2                !
 ! D105  D(49,18,19,50)         -0.8874         estimate D2E/DX2                !
 ! D106  D(18,19,20,17)          0.2124         estimate D2E/DX2                !
 ! D107  D(18,19,20,81)        167.0842         estimate D2E/DX2                !
 ! D108  D(50,19,20,17)       -177.5109         estimate D2E/DX2                !
 ! D109  D(50,19,20,81)        -10.6391         estimate D2E/DX2                !
 ! D110  D(17,20,81,7)         -27.2358         estimate D2E/DX2                !
 ! D111  D(17,20,81,27)       -117.886          estimate D2E/DX2                !
 ! D112  D(17,20,81,59)         69.6413         estimate D2E/DX2                !
 ! D113  D(17,20,81,63)        159.8916         estimate D2E/DX2                !
 ! D114  D(19,20,81,7)         168.371          estimate D2E/DX2                !
 ! D115  D(19,20,81,27)         77.7208         estimate D2E/DX2                !
 ! D116  D(19,20,81,59)        -94.7519         estimate D2E/DX2                !
 ! D117  D(19,20,81,63)         -4.5015         estimate D2E/DX2                !
 ! D118  D(51,21,22,23)        -60.5631         estimate D2E/DX2                !
 ! D119  D(51,21,22,54)        177.6578         estimate D2E/DX2                !
 ! D120  D(51,21,22,55)         61.6819         estimate D2E/DX2                !
 ! D121  D(52,21,22,23)         60.2462         estimate D2E/DX2                !
 ! D122  D(52,21,22,54)        -61.5329         estimate D2E/DX2                !
 ! D123  D(52,21,22,55)       -177.5088         estimate D2E/DX2                !
 ! D124  D(53,21,22,23)       -179.8456         estimate D2E/DX2                !
 ! D125  D(53,21,22,54)         58.3753         estimate D2E/DX2                !
 ! D126  D(53,21,22,55)        -57.6006         estimate D2E/DX2                !
 ! D127  D(21,22,23,24)         21.1917         estimate D2E/DX2                !
 ! D128  D(21,22,23,25)       -158.3434         estimate D2E/DX2                !
 ! D129  D(54,22,23,24)        142.8264         estimate D2E/DX2                !
 ! D130  D(54,22,23,25)        -36.7086         estimate D2E/DX2                !
 ! D131  D(55,22,23,24)       -100.6206         estimate D2E/DX2                !
 ! D132  D(55,22,23,25)         79.8443         estimate D2E/DX2                !
 ! D133  D(22,23,24,27)       -179.1734         estimate D2E/DX2                !
 ! D134  D(22,23,24,56)          0.7021         estimate D2E/DX2                !
 ! D135  D(25,23,24,27)          0.4257         estimate D2E/DX2                !
 ! D136  D(25,23,24,56)       -179.6988         estimate D2E/DX2                !
 ! D137  D(22,23,25,26)        179.2178         estimate D2E/DX2                !
 ! D138  D(22,23,25,57)          0.1432         estimate D2E/DX2                !
 ! D139  D(24,23,25,26)         -0.4246         estimate D2E/DX2                !
 ! D140  D(24,23,25,57)       -179.4991         estimate D2E/DX2                !
 ! D141  D(23,24,27,26)         -0.2725         estimate D2E/DX2                !
 ! D142  D(23,24,27,81)        169.527          estimate D2E/DX2                !
 ! D143  D(56,24,27,26)        179.8409         estimate D2E/DX2                !
 ! D144  D(56,24,27,81)        -10.3596         estimate D2E/DX2                !
 ! D145  D(23,25,26,27)          0.2751         estimate D2E/DX2                !
 ! D146  D(23,25,26,58)       -178.3528         estimate D2E/DX2                !
 ! D147  D(57,25,26,27)        179.348          estimate D2E/DX2                !
 ! D148  D(57,25,26,58)          0.7202         estimate D2E/DX2                !
 ! D149  D(25,26,27,24)         -0.0046         estimate D2E/DX2                !
 ! D150  D(25,26,27,81)       -169.9612         estimate D2E/DX2                !
 ! D151  D(58,26,27,24)        178.6339         estimate D2E/DX2                !
 ! D152  D(58,26,27,81)          8.6773         estimate D2E/DX2                !
 ! D153  D(24,27,81,7)         -82.7221         estimate D2E/DX2                !
 ! D154  D(24,27,81,20)         15.4668         estimate D2E/DX2                !
 ! D155  D(24,27,81,63)         99.4537         estimate D2E/DX2                !
 ! D156  D(24,27,81,67)       -178.1109         estimate D2E/DX2                !
 ! D157  D(26,27,81,7)          85.2585         estimate D2E/DX2                !
 ! D158  D(26,27,81,20)       -176.5526         estimate D2E/DX2                !
 ! D159  D(26,27,81,63)        -92.5657         estimate D2E/DX2                !
 ! D160  D(26,27,81,67)        -10.1302         estimate D2E/DX2                !
 ! D161  D(61,59,60,12)          5.4504         estimate D2E/DX2                !
 ! D162  D(81,59,60,12)       -136.8045         estimate D2E/DX2                !
 ! D163  D(60,59,81,7)          99.2107         estimate D2E/DX2                !
 ! D164  D(60,59,81,20)          0.6846         estimate D2E/DX2                !
 ! D165  D(60,59,81,63)        -84.4881         estimate D2E/DX2                !
 ! D166  D(60,59,81,67)       -166.2869         estimate D2E/DX2                !
 ! D167  D(61,59,81,7)         -33.9114         estimate D2E/DX2                !
 ! D168  D(61,59,81,20)       -132.4376         estimate D2E/DX2                !
 ! D169  D(61,59,81,63)        142.3898         estimate D2E/DX2                !
 ! D170  D(61,59,81,67)         60.591          estimate D2E/DX2                !
 ! D171  D(64,62,63,81)         51.7052         estimate D2E/DX2                !
 ! D172  D(77,62,63,81)       -129.3928         estimate D2E/DX2                !
 ! D173  D(63,62,64,65)          4.4407         estimate D2E/DX2                !
 ! D174  D(63,62,64,71)       -177.124          estimate D2E/DX2                !
 ! D175  D(77,62,64,65)       -174.5071         estimate D2E/DX2                !
 ! D176  D(77,62,64,71)          3.9282         estimate D2E/DX2                !
 ! D177  D(63,62,77,78)        -65.9154         estimate D2E/DX2                !
 ! D178  D(63,62,77,79)         51.285          estimate D2E/DX2                !
 ! D179  D(63,62,77,80)        173.1419         estimate D2E/DX2                !
 ! D180  D(64,62,77,78)        113.0431         estimate D2E/DX2                !
 ! D181  D(64,62,77,79)       -129.7565         estimate D2E/DX2                !
 ! D182  D(64,62,77,80)         -7.8996         estimate D2E/DX2                !
 ! D183  D(62,63,81,20)        173.7117         estimate D2E/DX2                !
 ! D184  D(62,63,81,27)         74.2455         estimate D2E/DX2                !
 ! D185  D(62,63,81,59)        -93.8654         estimate D2E/DX2                !
 ! D186  D(62,63,81,67)        -11.9146         estimate D2E/DX2                !
 ! D187  D(62,64,65,66)        -82.7776         estimate D2E/DX2                !
 ! D188  D(62,64,65,69)         33.0            estimate D2E/DX2                !
 ! D189  D(62,64,65,70)        152.1042         estimate D2E/DX2                !
 ! D190  D(71,64,65,66)         98.7844         estimate D2E/DX2                !
 ! D191  D(71,64,65,69)       -145.4381         estimate D2E/DX2                !
 ! D192  D(71,64,65,70)        -26.3338         estimate D2E/DX2                !
 ! D193  D(64,65,66,67)         40.0569         estimate D2E/DX2                !
 ! D194  D(64,65,66,68)       -143.8426         estimate D2E/DX2                !
 ! D195  D(69,65,66,67)        -78.4816         estimate D2E/DX2                !
 ! D196  D(69,65,66,68)         97.6189         estimate D2E/DX2                !
 ! D197  D(70,65,66,67)        163.7211         estimate D2E/DX2                !
 ! D198  D(70,65,66,68)        -20.1784         estimate D2E/DX2                !
 ! D199  D(65,66,67,81)         57.6183         estimate D2E/DX2                !
 ! D200  D(68,66,67,81)       -118.2045         estimate D2E/DX2                !
 ! D201  D(65,66,68,72)          0.0306         estimate D2E/DX2                !
 ! D202  D(65,66,68,73)       -167.4242         estimate D2E/DX2                !
 ! D203  D(67,66,68,72)        176.0023         estimate D2E/DX2                !
 ! D204  D(67,66,68,73)          8.5476         estimate D2E/DX2                !
 ! D205  D(66,67,81,7)         119.7537         estimate D2E/DX2                !
 ! D206  D(66,67,81,27)       -151.3021         estimate D2E/DX2                !
 ! D207  D(66,67,81,59)         23.9593         estimate D2E/DX2                !
 ! D208  D(66,67,81,63)        -67.6324         estimate D2E/DX2                !
 ! D209  D(66,68,73,74)       -140.2722         estimate D2E/DX2                !
 ! D210  D(66,68,73,75)        -20.6621         estimate D2E/DX2                !
 ! D211  D(66,68,73,76)         98.431          estimate D2E/DX2                !
 ! D212  D(72,68,73,74)         52.1129         estimate D2E/DX2                !
 ! D213  D(72,68,73,75)        171.723          estimate D2E/DX2                !
 ! D214  D(72,68,73,76)        -69.1838         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    481 maximum allowed number of steps=    486.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.002028   -2.524843   -3.565819
      2          6           0       -3.268004   -1.161629   -3.652401
      3          6           0       -2.022901   -1.087439   -2.812479
      4          6           0       -1.644825   -0.234791   -1.786009
      5          7           0       -0.941817   -1.970450   -2.967043
      6          6           0        0.031428   -1.635765   -2.057773
      7          7           0       -0.362897   -0.584745   -1.324124
      8          6           0       -5.178344   -0.904710   -0.149032
      9          6           0       -5.823756    0.158858    0.766262
     10          6           0       -5.204098    1.566415    0.585281
     11          6           0       -3.722718    1.572014    0.954112
     12          8           0       -3.327783    1.072433    2.060001
     13          8           0       -2.876097    2.079306    0.053862
     14          6           0       -2.203086   -4.239249    2.973971
     15          6           0       -0.934295   -3.837696    3.755019
     16          6           0       -0.137449   -2.753720    3.077681
     17          6           0       -0.266772   -2.107734    1.857658
     18          7           0        0.982048   -2.153758    3.680052
     19          6           0        1.477227   -1.187356    2.839370
     20          7           0        0.740763   -1.137159    1.721021
     21          6           0        4.759252   -3.944974   -1.479864
     22          6           0        5.227099   -2.561725   -1.982295
     23          6           0        4.251415   -1.469558   -1.634643
     24          6           0        3.258992   -1.386486   -0.668335
     25          7           0        4.187746   -0.243081   -2.315309
     26          6           0        3.182783    0.519608   -1.764491
     27          7           0        2.603551   -0.151269   -0.763226
     28          1           0       -4.914320   -2.503337   -4.173291
     29          1           0       -4.285020   -2.751207   -2.531881
     30          1           0       -3.379493   -3.350032   -3.938803
     31          1           0       -3.941568   -0.364006   -3.321229
     32          1           0       -3.025739   -0.946446   -4.704137
     33          1           0       -2.202552    0.581714   -1.349871
     34          1           0       -0.895593   -2.733041   -3.630166
     35          1           0        0.972008   -2.153430   -1.967008
     36          1           0       -4.108061   -1.011038    0.068849
     37          1           0       -5.288487   -0.628684   -1.207525
     38          1           0       -5.653800   -1.884375   -0.005002
     39          1           0       -6.902376    0.215535    0.561729
     40          1           0       -5.703084   -0.138558    1.815195
     41          1           0       -5.316864    1.919877   -0.446060
     42          1           0       -5.724026    2.275642    1.244954
     43          1           0       -2.877081   -3.383374    2.851032
     44          1           0       -2.745545   -5.023823    3.512976
     45          1           0       -1.951873   -4.627784    1.978970
     46          1           0       -1.226388   -3.495880    4.759355
     47          1           0       -0.300525   -4.725949    3.900325
     48          1           0       -1.017734   -2.246872    1.098371
     49          1           0        1.345033   -2.378915    4.597713
     50          1           0        2.308137   -0.537637    3.058908
     51          1           0        4.650703   -3.956048   -0.388543
     52          1           0        3.796156   -4.223050   -1.924533
     53          1           0        5.492153   -4.714475   -1.746767
     54          1           0        5.365565   -2.598551   -3.072838
     55          1           0        6.213939   -2.335042   -1.552440
     56          1           0        2.974191   -2.114445    0.073047
     57          1           0        4.775261    0.028478   -3.093632
     58          1           0        2.886846    1.499904   -2.100265
     59          8           0       -0.756955    1.408538    1.087754
     60          1           0       -1.192028    1.064673    1.901647
     61          1           0       -1.623296    1.796214    0.535381
     62          6           0        3.010234    2.553167    1.611256
     63          8           0        2.316142    1.498598    1.729523
     64          7           0        2.461725    3.744307    1.224895
     65          6           0        1.024195    3.926146    1.008598
     66          6           0        0.551947    3.469380   -0.379505
     67          8           0        1.023730    2.403787   -0.900749
     68          7           0       -0.424953    4.203456   -0.952351
     69          1           0        0.472923    3.284064    1.707586
     70          1           0        0.764576    4.972704    1.200065
     71          1           0        3.072453    4.543388    1.104741
     72          1           0       -0.786267    5.003064   -0.442324
     73          6           0       -1.184641    3.773648   -2.142571
     74          1           0       -1.346073    4.629495   -2.806022
     75          1           0       -0.606648    3.010079   -2.666990
     76          1           0       -2.142873    3.347644   -1.822657
     77          6           0        4.496721    2.553693    1.919138
     78          1           0        4.641749    2.366671    2.989771
     79          1           0        4.975743    1.734374    1.373729
     80          1           0        4.991478    3.495724    1.661303
     81         12           0        0.802725    0.422733    0.240587
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0970203      0.0729960      0.0662490
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4515.9859323394 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32472 LenP2D=  116294.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.41D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30103907     A.U. after   14 cycles
            NFock= 14  Conv=0.78D-08     -V/T= 2.0060

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.22213 -19.21582 -19.16866 -19.15038 -19.14179
 Alpha  occ. eigenvalues --  -14.49608 -14.48316 -14.48115 -14.47426 -14.46513
 Alpha  occ. eigenvalues --  -14.43637 -14.42748 -14.42499 -10.41981 -10.41226
 Alpha  occ. eigenvalues --  -10.35921 -10.34922 -10.34815 -10.34161 -10.34123
 Alpha  occ. eigenvalues --  -10.33646 -10.32682 -10.31987 -10.31180 -10.29942
 Alpha  occ. eigenvalues --  -10.29906 -10.29364 -10.29338 -10.28679 -10.28367
 Alpha  occ. eigenvalues --  -10.27894 -10.27056 -10.25507 -10.25237 -10.22657
 Alpha  occ. eigenvalues --  -10.22593 -10.22060  -1.15198  -1.13922  -1.13200
 Alpha  occ. eigenvalues --   -1.11932  -1.11588  -1.09027  -1.03808  -1.03354
 Alpha  occ. eigenvalues --   -1.02753  -0.98998  -0.98969  -0.97700  -0.97355
 Alpha  occ. eigenvalues --   -0.89759  -0.88207  -0.87747  -0.87336  -0.83097
 Alpha  occ. eigenvalues --   -0.82935  -0.82863  -0.81657  -0.81546  -0.78244
 Alpha  occ. eigenvalues --   -0.74308  -0.74151  -0.73000  -0.72613  -0.72412
 Alpha  occ. eigenvalues --   -0.71726  -0.70842  -0.70787  -0.69309  -0.69155
 Alpha  occ. eigenvalues --   -0.68270  -0.67780  -0.64698  -0.64423  -0.63283
 Alpha  occ. eigenvalues --   -0.63178  -0.62816  -0.60882  -0.59020  -0.57757
 Alpha  occ. eigenvalues --   -0.56953  -0.56359  -0.56052  -0.55229  -0.55165
 Alpha  occ. eigenvalues --   -0.55069  -0.54789  -0.54450  -0.53940  -0.53823
 Alpha  occ. eigenvalues --   -0.53641  -0.52737  -0.52607  -0.52548  -0.51969
 Alpha  occ. eigenvalues --   -0.51730  -0.51545  -0.51403  -0.51224  -0.51101
 Alpha  occ. eigenvalues --   -0.50996  -0.50772  -0.50120  -0.49765  -0.49343
 Alpha  occ. eigenvalues --   -0.48234  -0.47753  -0.46957  -0.46645  -0.46231
 Alpha  occ. eigenvalues --   -0.46097  -0.45977  -0.45576  -0.45230  -0.45135
 Alpha  occ. eigenvalues --   -0.45126  -0.44433  -0.44129  -0.43438  -0.43404
 Alpha  occ. eigenvalues --   -0.43091  -0.42734  -0.42173  -0.40788  -0.40509
 Alpha  occ. eigenvalues --   -0.39501  -0.39095  -0.38778  -0.38723  -0.38216
 Alpha  occ. eigenvalues --   -0.37698  -0.37456  -0.37261  -0.35925  -0.35778
 Alpha  occ. eigenvalues --   -0.35408  -0.33830  -0.32471  -0.31918  -0.30490
 Alpha  occ. eigenvalues --   -0.30407  -0.28439
 Alpha virt. eigenvalues --   -0.10714  -0.09774  -0.09165  -0.08461  -0.08230
 Alpha virt. eigenvalues --   -0.06017  -0.04389  -0.03903  -0.03347  -0.02578
 Alpha virt. eigenvalues --   -0.02270  -0.01717  -0.01545  -0.01266   0.00228
 Alpha virt. eigenvalues --    0.00757   0.00996   0.01627   0.02615   0.02844
 Alpha virt. eigenvalues --    0.03255   0.03911   0.04074   0.04638   0.05054
 Alpha virt. eigenvalues --    0.05804   0.05926   0.06448   0.06792   0.07157
 Alpha virt. eigenvalues --    0.07512   0.07845   0.08094   0.08198   0.08411
 Alpha virt. eigenvalues --    0.08829   0.09070   0.09523   0.09694   0.09918
 Alpha virt. eigenvalues --    0.09987   0.10167   0.10592   0.10894   0.11048
 Alpha virt. eigenvalues --    0.11377   0.11640   0.11703   0.12052   0.12226
 Alpha virt. eigenvalues --    0.12341   0.12470   0.12852   0.13072   0.13087
 Alpha virt. eigenvalues --    0.13213   0.13523   0.13671   0.14078   0.14301
 Alpha virt. eigenvalues --    0.14387   0.14613   0.14977   0.15017   0.15250
 Alpha virt. eigenvalues --    0.15628   0.16198   0.16594   0.16684   0.16929
 Alpha virt. eigenvalues --    0.17287   0.17915   0.18050   0.18616   0.18902
 Alpha virt. eigenvalues --    0.19137   0.19862   0.20200   0.20222   0.20590
 Alpha virt. eigenvalues --    0.20810   0.20928   0.21238   0.21482   0.21856
 Alpha virt. eigenvalues --    0.22223   0.22314   0.22637   0.23141   0.23396
 Alpha virt. eigenvalues --    0.23791   0.24316   0.24468   0.24679   0.24837
 Alpha virt. eigenvalues --    0.25198   0.25326   0.25542   0.25965   0.26180
 Alpha virt. eigenvalues --    0.26519   0.26836   0.27513   0.27791   0.28022
 Alpha virt. eigenvalues --    0.28221   0.28572   0.28634   0.29804   0.30322
 Alpha virt. eigenvalues --    0.31130   0.31511   0.32117   0.32220   0.32896
 Alpha virt. eigenvalues --    0.33393   0.33690   0.33948   0.34161   0.34969
 Alpha virt. eigenvalues --    0.35393   0.35713   0.35916   0.36077   0.36640
 Alpha virt. eigenvalues --    0.36909   0.37068   0.37536   0.37756   0.38211
 Alpha virt. eigenvalues --    0.38506   0.39135   0.39361   0.39500   0.39970
 Alpha virt. eigenvalues --    0.40246   0.40654   0.40970   0.41195   0.41597
 Alpha virt. eigenvalues --    0.42182   0.42595   0.42771   0.43044   0.43475
 Alpha virt. eigenvalues --    0.44075   0.44515   0.45310   0.45702   0.46144
 Alpha virt. eigenvalues --    0.46527   0.47191   0.47544   0.48434   0.49153
 Alpha virt. eigenvalues --    0.49421   0.49877   0.50400   0.50964   0.51853
 Alpha virt. eigenvalues --    0.52398   0.53243   0.53774   0.54548   0.55334
 Alpha virt. eigenvalues --    0.55440   0.55900   0.57386   0.57813   0.58933
 Alpha virt. eigenvalues --    0.60688   0.60993   0.64193   0.64420   0.66700
 Alpha virt. eigenvalues --    0.67378   0.68699   0.70074   0.70338   0.70834
 Alpha virt. eigenvalues --    0.73067   0.73804   0.74426   0.75219   0.75432
 Alpha virt. eigenvalues --    0.76471   0.77207   0.77692   0.78036   0.79565
 Alpha virt. eigenvalues --    0.79866   0.81167   0.82476   0.83616   0.84350
 Alpha virt. eigenvalues --    0.84807   0.86034   0.87192   0.88381   0.88767
 Alpha virt. eigenvalues --    0.89208   0.90008   0.90802   0.91384   0.92020
 Alpha virt. eigenvalues --    0.93155   0.93568   0.94890   0.96285   0.97031
 Alpha virt. eigenvalues --    0.97790   0.98602   0.99174   0.99747   1.00506
 Alpha virt. eigenvalues --    1.00727   1.01360   1.01808   1.03136   1.03268
 Alpha virt. eigenvalues --    1.03438   1.03955   1.04223   1.04764   1.05044
 Alpha virt. eigenvalues --    1.05421   1.05745   1.06254   1.06566   1.06725
 Alpha virt. eigenvalues --    1.07256   1.07356   1.08044   1.08225   1.09136
 Alpha virt. eigenvalues --    1.09305   1.09697   1.10712   1.11376   1.11923
 Alpha virt. eigenvalues --    1.12732   1.13640   1.14278   1.15658   1.16281
 Alpha virt. eigenvalues --    1.16696   1.17435   1.18412   1.19017   1.20212
 Alpha virt. eigenvalues --    1.20539   1.21129   1.21671   1.22373   1.22846
 Alpha virt. eigenvalues --    1.24039   1.25700   1.27064   1.29587   1.30683
 Alpha virt. eigenvalues --    1.32091   1.34139   1.36623   1.36890   1.39075
 Alpha virt. eigenvalues --    1.41374   1.44812   1.46614   1.47281   1.47983
 Alpha virt. eigenvalues --    1.49260   1.50096   1.51722   1.54956   1.57314
 Alpha virt. eigenvalues --    1.61890   1.66962   1.69339   1.74566   1.81062
 Alpha virt. eigenvalues --    1.87270   1.90229   1.98868   2.05808   9.28663
          Condensed to atoms (all electrons):
 Mulliken charges:
               1
     1  C   -0.629089
     2  C   -0.459225
     3  C    0.371935
     4  C   -0.405667
     5  N   -0.406154
     6  C   -0.120714
     7  N   -0.273728
     8  C   -0.635046
     9  C   -0.324558
    10  C   -0.404795
    11  C    0.237830
    12  O   -0.406714
    13  O   -0.550672
    14  C   -0.620517
    15  C   -0.423596
    16  C    0.325276
    17  C   -0.315459
    18  N   -0.386426
    19  C   -0.118650
    20  N   -0.306538
    21  C   -0.613994
    22  C   -0.429600
    23  C    0.319459
    24  C   -0.339882
    25  N   -0.391359
    26  C   -0.128107
    27  N   -0.275466
    28  H    0.227086
    29  H    0.233965
    30  H    0.178202
    31  H    0.228126
    32  H    0.210441
    33  H    0.349028
    34  H    0.325226
    35  H    0.265209
    36  H    0.213992
    37  H    0.178793
    38  H    0.195025
    39  H    0.183352
    40  H    0.212720
    41  H    0.189631
    42  H    0.206866
    43  H    0.225517
    44  H    0.218309
    45  H    0.197596
    46  H    0.218776
    47  H    0.215746
    48  H    0.272407
    49  H    0.330099
    50  H    0.290101
    51  H    0.204724
    52  H    0.202702
    53  H    0.223968
    54  H    0.205790
    55  H    0.229911
    56  H    0.279872
    57  H    0.330636
    58  H    0.298726
    59  O   -0.899586
    60  H    0.430946
    61  H    0.436132
    62  C    0.380481
    63  O   -0.376508
    64  N   -0.347329
    65  C   -0.475759
    66  C    0.428392
    67  O   -0.433562
    68  N   -0.347825
    69  H    0.337454
    70  H    0.220025
    71  H    0.320797
    72  H    0.321365
    73  C   -0.577920
    74  H    0.216883
    75  H    0.250203
    76  H    0.296903
    77  C   -0.717865
    78  H    0.253916
    79  H    0.254091
    80  H    0.213378
    81  Mg   1.184302
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.010164
     2  C   -0.020659
     3  C    0.371935
     4  C   -0.056638
     5  N   -0.080929
     6  C    0.144495
     7  N   -0.273728
     8  C   -0.047237
     9  C    0.071514
    10  C   -0.008298
    11  C    0.237830
    12  O   -0.406714
    13  O   -0.550672
    14  C    0.020905
    15  C    0.010925
    16  C    0.325276
    17  C   -0.043052
    18  N   -0.056327
    19  C    0.171451
    20  N   -0.306538
    21  C    0.017400
    22  C    0.006100
    23  C    0.319459
    24  C   -0.060010
    25  N   -0.060723
    26  C    0.170620
    27  N   -0.275466
    59  O   -0.032508
    62  C    0.380481
    63  O   -0.376508
    64  N   -0.026532
    65  C    0.081720
    66  C    0.428392
    67  O   -0.433562
    68  N   -0.026460
    73  C    0.186069
    77  C    0.003520
    81  Mg   1.184302
 Electronic spatial extent (au):  <R**2>=          20170.4633
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             12.2913    Y=             -0.6692    Z=             -3.5330  Tot=             12.8065
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -161.9878   YY=           -145.4975   ZZ=           -167.5525
   XY=             13.5664   XZ=             10.9184   YZ=             -1.3644
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.6419   YY=             12.8484   ZZ=             -9.2066
   XY=             13.5664   XZ=             10.9184   YZ=             -1.3644
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            248.7513  YYY=            206.5804  ZZZ=             25.6874  XYY=             82.0459
  XXY=              8.0551  XXZ=           -105.8362  XZZ=             89.8217  YZZ=           -111.5958
  YYZ=             38.8813  XYZ=             40.3493
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10935.3060 YYYY=          -6347.5478 ZZZZ=          -5058.6872 XXXY=             27.2673
 XXXZ=           -223.1710 YYYX=            179.6133 YYYZ=             10.1947 ZZZX=            203.6712
 ZZZY=           -230.9818 XXYY=          -2906.4568 XXZZ=          -2608.0105 YYZZ=          -1845.0634
 XXYZ=            184.9743 YYXZ=             80.5319 ZZXY=             63.8634
 N-N= 4.515985932339D+03 E-N=-1.309944922836D+04  KE= 1.744872876109D+03
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32472 LenP2D=  116294.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000011486    0.000028639   -0.000006729
      3        6          -0.000163827   -0.000090722    0.000109781
      4        6          -0.000227624    0.000600643    0.000612248
      5        7           0.000137078    0.000148968   -0.000014336
      6        6          -0.000783219    0.000471947    0.000984223
      7        7           0.002421968   -0.001494919   -0.003094086
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000017877   -0.000023354    0.000002897
     10        6          -0.000021905    0.000011597   -0.000008192
     11        6           0.000143431   -0.000028479   -0.000008683
     12        8          -0.000286541    0.000050362   -0.000021146
     13        8          -0.000531250   -0.000153265    0.000418675
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000008456    0.000002690   -0.000026529
     16        6          -0.000163555    0.000180225   -0.000088283
     17        6           0.000305836    0.000377199   -0.001038034
     18        7           0.000180418   -0.000069454   -0.000143804
     19        6          -0.000410682    0.001131357   -0.000840216
     20        7          -0.000026878   -0.002216483    0.003329973
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000043850   -0.000023822    0.000049056
     23        6           0.000161037    0.000268703    0.000077227
     24        6           0.000931019   -0.000259094    0.000901631
     25        7           0.000147714   -0.000140135    0.000170423
     26        6           0.001234064    0.000808187    0.000569094
     27        7          -0.002798956    0.000333181   -0.001493501
     28        1          -0.000009928    0.000004388   -0.000000128
     29        1          -0.000003182   -0.000004568   -0.000007465
     30        1           0.000006575   -0.000002252    0.000000713
     31        1           0.000006820   -0.000000991   -0.000017066
     32        1          -0.000010298    0.000014176    0.000022755
     33        1          -0.000167226   -0.000061216   -0.000033418
     34        1          -0.000024573    0.000001143    0.000001928
     35        1           0.000051305    0.000072092    0.000077526
     36        1          -0.000009799   -0.000009979    0.000007776
     37        1           0.000001959   -0.000000145    0.000003868
     38        1          -0.000002033    0.000008115   -0.000000770
     39        1          -0.000016472    0.000014735    0.000002616
     40        1           0.000014847   -0.000008188   -0.000004356
     41        1          -0.000006247   -0.000000078    0.000016469
     42        1          -0.000029817    0.000001769   -0.000008817
     43        1           0.000009942    0.000002022    0.000004104
     44        1          -0.000004910    0.000005798   -0.000008304
     45        1           0.000001114   -0.000010411   -0.000003437
     46        1          -0.000003904    0.000019117   -0.000013603
     47        1           0.000000032    0.000013340   -0.000019725
     48        1          -0.000113757    0.000115616    0.000058786
     49        1          -0.000034538    0.000025209    0.000015311
     50        1           0.000089013    0.000045885   -0.000152823
     51        1          -0.000005079   -0.000007449    0.000010302
     52        1           0.000008849    0.000001580   -0.000008759
     53        1           0.000005440    0.000007871    0.000002984
     54        1           0.000023722    0.000020858    0.000000502
     55        1           0.000022734    0.000009893    0.000016662
     56        1           0.000069751    0.000149852   -0.000064498
     57        1           0.000012131    0.000041141   -0.000005132
     58        1           0.000110962   -0.000077079    0.000175099
     59        8           0.004496849    0.004920241    0.002872988
     60        1          -0.000784695   -0.001319762    0.000433007
     61        1           0.000608766    0.000000467   -0.001558828
     62        6           0.000695793   -0.000931100    0.000082524
     63        8          -0.003052944    0.002166538    0.003237859
     64        7           0.000121944    0.000463278   -0.000180235
     65        6           0.000008501   -0.000208170   -0.000042418
     66        6          -0.001216613   -0.001278778    0.000252448
     67        8          -0.000495760    0.004908981   -0.002691362
     68        7           0.000910678    0.000532011   -0.000276968
     69        1          -0.000225159    0.000027790    0.000045306
     70        1           0.000022227    0.000071083   -0.000015104
     71        1           0.000071143   -0.000003445   -0.000010005
     72        1           0.000023656   -0.000000490   -0.000056608
     73        6          -0.000064300    0.000091531    0.000132559
     74        1           0.000022222    0.000007989   -0.000023294
     75        1          -0.000028755   -0.000027631    0.000020048
     76        1           0.000020077    0.000007108   -0.000100657
     77        6          -0.000221191    0.000031971   -0.000076934
     78        1          -0.000015086    0.000032185    0.000001316
     79        1          -0.000043451    0.000007713   -0.000019559
     80        1          -0.000049732    0.000021290   -0.000009114
     81       12          -0.001070023   -0.009809497   -0.002552560
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009809497 RMS     0.001072582

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005281855 RMS     0.000476459
 Search for a local minimum.
 Step number   1 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00256
     Eigenvalues ---    0.00341   0.00397   0.00487   0.00527   0.00529
     Eigenvalues ---    0.00687   0.00692   0.00725   0.00767   0.00851
     Eigenvalues ---    0.01017   0.01106   0.01232   0.01293   0.01304
     Eigenvalues ---    0.01345   0.01366   0.01372   0.01395   0.01439
     Eigenvalues ---    0.01462   0.01569   0.01627   0.01685   0.01817
     Eigenvalues ---    0.01829   0.01835   0.01904   0.01925   0.01944
     Eigenvalues ---    0.02075   0.02108   0.02122   0.02245   0.02271
     Eigenvalues ---    0.02274   0.02276   0.02359   0.02460   0.02738
     Eigenvalues ---    0.03027   0.03156   0.03392   0.03539   0.03761
     Eigenvalues ---    0.03912   0.04051   0.04116   0.04371   0.04744
     Eigenvalues ---    0.05106   0.05257   0.05346   0.05365   0.05381
     Eigenvalues ---    0.05394   0.05399   0.05428   0.05447   0.05471
     Eigenvalues ---    0.05511   0.05512   0.05514   0.05534   0.06364
     Eigenvalues ---    0.06609   0.06805   0.06897   0.07112   0.07309
     Eigenvalues ---    0.07473   0.07474   0.07605   0.07642   0.08281
     Eigenvalues ---    0.08890   0.09002   0.09131   0.09318   0.09458
     Eigenvalues ---    0.09591   0.09615   0.09853   0.10033   0.10705
     Eigenvalues ---    0.11035   0.11854   0.11896   0.12350   0.12808
     Eigenvalues ---    0.12922   0.12989   0.13060   0.13925   0.14256
     Eigenvalues ---    0.15483   0.15776   0.15978   0.15983   0.15990
     Eigenvalues ---    0.15993   0.15995   0.15997   0.15998   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16061   0.17151   0.17477   0.20157   0.20997
     Eigenvalues ---    0.21576   0.21600   0.21823   0.22058   0.22150
     Eigenvalues ---    0.22398   0.22725   0.22766   0.22807   0.23415
     Eigenvalues ---    0.23434   0.23501   0.24369   0.24624   0.24795
     Eigenvalues ---    0.24826   0.24957   0.24988   0.24997   0.27138
     Eigenvalues ---    0.27674   0.27951   0.27973   0.28101   0.28194
     Eigenvalues ---    0.29429   0.30556   0.31414   0.31517   0.31682
     Eigenvalues ---    0.32612   0.33593   0.33625   0.33640   0.33681
     Eigenvalues ---    0.33692   0.33746   0.33758   0.33759   0.33803
     Eigenvalues ---    0.33856   0.33947   0.33971   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34086   0.34093
     Eigenvalues ---    0.34100   0.34123   0.34164   0.34173   0.34173
     Eigenvalues ---    0.34213   0.34225   0.34258   0.34259   0.34283
     Eigenvalues ---    0.34600   0.34920   0.35035   0.35907   0.36281
     Eigenvalues ---    0.36304   0.36313   0.36316   0.36365   0.39034
     Eigenvalues ---    0.39454   0.39729   0.42315   0.42482   0.42641
     Eigenvalues ---    0.45060   0.45160   0.45228   0.45491   0.45593
     Eigenvalues ---    0.45602   0.45606   0.45699   0.48679   0.48733
     Eigenvalues ---    0.48786   0.49013   0.49198   0.54752   0.54963
     Eigenvalues ---    0.55112   0.55517   0.55796   0.71174   0.71263
     Eigenvalues ---    0.744761000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 RFO step:  Lambda=-1.03817070D-03 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.02162997 RMS(Int)=  0.00007201
 Iteration  2 RMS(Cart)=  0.00015459 RMS(Int)=  0.00000956
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000956
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69435   0.00005   0.00000   0.00000   0.00000  -7.69435
    Y1        4.79988  -0.00001   0.00000   0.00000   0.00000   4.79988
    Z1        6.72644  -0.00010   0.00000   0.00000   0.00000   6.72644
    X8       -9.88380   0.00001   0.00000   0.00000   0.00000  -9.88380
    Y8        1.69836   0.00002   0.00000   0.00000   0.00000   1.69836
    Z8        0.27726   0.00005   0.00000   0.00000   0.00000   0.27726
   X14       -4.28474  -0.00001   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833  -0.00001   0.00000   0.00000   0.00000   8.00833
   Z14       -5.63736   0.00003   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522  -0.00003   0.00000   0.00000   0.00000   8.85522
   Y21        7.56514   0.00002   0.00000   0.00000   0.00000   7.56514
   Z21        2.81229  -0.00001   0.00000   0.00000   0.00000   2.81229
    R1        2.93038   0.00003   0.00000   0.00010   0.00010   2.93048
    R2        2.07161   0.00001   0.00000   0.00002   0.00003   2.07164
    R3        2.07040   0.00001   0.00000   0.00002   0.00002   2.07042
    R4        2.07664   0.00000   0.00000   0.00001   0.00000   2.07664
    R5        2.84167   0.00009   0.00000   0.00036   0.00036   2.84203
    R6        2.06972   0.00000   0.00000   0.00000   0.00000   2.06972
    R7        2.07968   0.00002   0.00000   0.00005   0.00005   2.07973
    R8        2.62093   0.00011   0.00000   0.00015   0.00015   2.62108
    R9        2.65393  -0.00015   0.00000  -0.00046  -0.00047   2.65347
   R10        2.65851   0.00079   0.00000   0.00189   0.00189   2.66040
   R11        2.04226   0.00015   0.00000   0.00040   0.00040   2.04267
   R12        2.59519  -0.00007   0.00000  -0.00011  -0.00012   2.59507
   R13        1.91172   0.00000   0.00000   0.00000   0.00000   1.91172
   R14        2.53419   0.00107   0.00000   0.00200   0.00200   2.53619
   R15        2.03609   0.00007   0.00000   0.00020   0.00020   2.03629
   R16        4.14966  -0.00168   0.00000  -0.01721  -0.01721   4.13245
   R17        2.91869  -0.00004   0.00000  -0.00006  -0.00007   2.91862
   R18        2.07378  -0.00001   0.00000  -0.00004  -0.00003   2.07375
   R19        2.07761   0.00000   0.00000   0.00001   0.00002   2.07762
   R20        2.07573   0.00001   0.00000   0.00002   0.00002   2.07575
   R21        2.92630  -0.00001   0.00000  -0.00008  -0.00008   2.92622
   R22        2.07738   0.00002   0.00000   0.00005   0.00005   2.07743
   R23        2.07292   0.00000   0.00000   0.00001   0.00001   2.07293
   R24        2.88488   0.00008   0.00000   0.00021   0.00021   2.88510
   R25        2.07123   0.00002   0.00000   0.00005   0.00005   2.07127
   R26        2.07741   0.00002   0.00000   0.00005   0.00005   2.07746
   R27        2.41156  -0.00019   0.00000   0.00003   0.00001   2.41157
   R28        2.52444  -0.00012   0.00000  -0.00013  -0.00012   2.52432
   R29        4.04710   0.00024   0.00000   0.00957   0.00956   4.05666
   R30        2.59210   0.00075   0.00000   0.00353   0.00354   2.59565
   R31        2.91601  -0.00003   0.00000  -0.00017  -0.00017   2.91584
   R32        2.07173  -0.00001   0.00000  -0.00002  -0.00002   2.07171
   R33        2.07039   0.00001   0.00000   0.00003   0.00004   2.07042
   R34        2.07362  -0.00001   0.00000  -0.00002  -0.00002   2.07360
   R35        2.84638   0.00007   0.00000   0.00026   0.00026   2.84663
   R36        2.07943   0.00001   0.00000   0.00002   0.00002   2.07945
   R37        2.08022   0.00001   0.00000   0.00004   0.00004   2.08026
   R38        2.62017   0.00019   0.00000   0.00045   0.00045   2.62062
   R39        2.65645  -0.00031   0.00000  -0.00090  -0.00090   2.65554
   R40        2.65627   0.00084   0.00000   0.00209   0.00208   2.65835
   R41        2.03514   0.00014   0.00000   0.00037   0.00037   2.03551
   R42        2.59511  -0.00011   0.00000  -0.00034  -0.00033   2.59478
   R43        1.91279  -0.00002   0.00000  -0.00005  -0.00005   1.91274
   R44        2.53224   0.00112   0.00000   0.00205   0.00205   2.53429
   R45        2.03595   0.00007   0.00000   0.00020   0.00020   2.03615
   R46        4.06567  -0.00098   0.00000  -0.00894  -0.00894   4.05673
   R47        2.91820  -0.00003   0.00000  -0.00012  -0.00012   2.91809
   R48        2.07258  -0.00001   0.00000  -0.00003  -0.00003   2.07255
   R49        2.07234  -0.00001   0.00000  -0.00003  -0.00003   2.07231
   R50        2.07053   0.00001   0.00000   0.00003   0.00003   2.07056
   R51        2.84443   0.00009   0.00000   0.00022   0.00022   2.84465
   R52        2.07854   0.00000   0.00000   0.00001   0.00001   2.07855
   R53        2.07871   0.00001   0.00000   0.00004   0.00004   2.07875
   R54        2.62227   0.00024   0.00000   0.00038   0.00038   2.62265
   R55        2.65344  -0.00038   0.00000  -0.00101  -0.00101   2.65242
   R56        2.64856   0.00097   0.00000   0.00222   0.00222   2.65078
   R57        2.03590   0.00013   0.00000   0.00035   0.00035   2.03625
   R58        2.60141   0.00000   0.00000  -0.00001  -0.00001   2.60139
   R59        1.91293  -0.00001   0.00000  -0.00002  -0.00002   1.91291
   R60        2.52695   0.00132   0.00000   0.00240   0.00240   2.52935
   R61        2.03644   0.00010   0.00000   0.00026   0.00026   2.03670
   R62        4.04423   0.00050   0.00000   0.00433   0.00434   4.04857
   R63        1.86112  -0.00016   0.00000  -0.00056  -0.00055   1.86057
   R64        2.07522  -0.00049   0.00000  -0.00201  -0.00199   2.07323
   R65        3.83670  -0.00528   0.00000  -0.03774  -0.03773   3.79897
   R66        2.39620   0.00038   0.00000   0.00068   0.00068   2.39688
   R67        2.58344  -0.00066   0.00000  -0.00114  -0.00114   2.58229
   R68        2.86867  -0.00030   0.00000  -0.00098  -0.00098   2.86769
   R69        4.49772  -0.00422   0.00000  -0.06228  -0.06228   4.43545
   R70        2.76852   0.00011   0.00000   0.00010   0.00009   2.76862
   R71        1.91409   0.00004   0.00000   0.00010   0.00010   1.91419
   R72        2.90212  -0.00026   0.00000  -0.00085  -0.00085   2.90127
   R73        2.07419   0.00010   0.00000   0.00030   0.00030   2.07448
   R74        2.06953  -0.00007   0.00000  -0.00021  -0.00021   2.06932
   R75        2.41246   0.00074   0.00000   0.00099   0.00099   2.41346
   R76        2.55033  -0.00110   0.00000  -0.00199  -0.00199   2.54834
   R77        4.34064  -0.00475   0.00000  -0.06218  -0.06217   4.27847
   R78        1.91791   0.00002   0.00000   0.00005   0.00005   1.91795
   R79        2.78918   0.00007   0.00000   0.00021   0.00021   2.78938
   R80        2.06897  -0.00002   0.00000  -0.00007  -0.00007   2.06890
   R81        2.06329  -0.00002   0.00000  -0.00007  -0.00007   2.06322
   R82        2.07184   0.00001   0.00000   0.00004   0.00004   2.07189
   R83        2.07204   0.00000   0.00000   0.00001   0.00001   2.07205
   R84        2.06855  -0.00002   0.00000  -0.00007  -0.00007   2.06849
   R85        2.06896  -0.00004   0.00000  -0.00013  -0.00013   2.06883
    A1        1.92382   0.00001   0.00000   0.00008   0.00008   1.92390
    A2        1.93541  -0.00001   0.00000  -0.00006  -0.00006   1.93535
    A3        1.95306  -0.00001   0.00000  -0.00005  -0.00005   1.95301
    A4        1.88814   0.00000   0.00000  -0.00003  -0.00003   1.88811
    A5        1.87349   0.00000   0.00000   0.00004   0.00004   1.87352
    A6        1.88755   0.00001   0.00000   0.00002   0.00003   1.88758
    A7        1.98682   0.00018   0.00000   0.00108   0.00108   1.98789
    A8        1.90946  -0.00002   0.00000  -0.00004  -0.00004   1.90942
    A9        1.90652  -0.00009   0.00000  -0.00057  -0.00058   1.90594
   A10        1.88009  -0.00007   0.00000  -0.00028  -0.00028   1.87981
   A11        1.91971  -0.00004   0.00000  -0.00016  -0.00016   1.91954
   A12        1.85663   0.00003   0.00000  -0.00008  -0.00008   1.85655
   A13        2.30423   0.00004   0.00000   0.00028   0.00029   2.30452
   A14        2.14705  -0.00001   0.00000   0.00036   0.00036   2.14741
   A15        1.83190  -0.00003   0.00000  -0.00065  -0.00065   1.83125
   A16        1.91607   0.00052   0.00000   0.00241   0.00241   1.91848
   A17        2.24269  -0.00036   0.00000  -0.00179  -0.00179   2.24090
   A18        2.12433  -0.00016   0.00000  -0.00059  -0.00059   2.12375
   A19        1.89593   0.00003   0.00000  -0.00031  -0.00032   1.89561
   A20        2.19109  -0.00004   0.00000   0.00003   0.00004   2.19113
   A21        2.19608   0.00001   0.00000   0.00031   0.00031   2.19639
   A22        1.92286   0.00051   0.00000   0.00239   0.00240   1.92526
   A23        2.16198  -0.00035   0.00000  -0.00176  -0.00176   2.16022
   A24        2.19833  -0.00017   0.00000  -0.00065  -0.00065   2.19769
   A25        1.85801  -0.00104   0.00000  -0.00385  -0.00385   1.85417
   A26        2.21869   0.00030   0.00000   0.00076   0.00077   2.21946
   A27        2.20597   0.00073   0.00000   0.00300   0.00298   2.20895
   A28        1.93544   0.00000   0.00000  -0.00004  -0.00004   1.93540
   A29        1.93457   0.00000   0.00000   0.00000   0.00000   1.93457
   A30        1.93433   0.00000   0.00000   0.00005   0.00005   1.93438
   A31        1.88934   0.00000   0.00000  -0.00006  -0.00007   1.88927
   A32        1.88568   0.00000   0.00000   0.00004   0.00004   1.88572
   A33        1.88262   0.00000   0.00000   0.00001   0.00001   1.88263
   A34        1.97083   0.00002   0.00000  -0.00016  -0.00014   1.97069
   A35        1.91268  -0.00001   0.00000   0.00012   0.00012   1.91279
   A36        1.91134   0.00000   0.00000  -0.00012  -0.00012   1.91122
   A37        1.90077   0.00001   0.00000   0.00033   0.00033   1.90110
   A38        1.89040  -0.00002   0.00000  -0.00024  -0.00025   1.89015
   A39        1.87531   0.00001   0.00000   0.00008   0.00008   1.87539
   A40        1.94271   0.00001   0.00000  -0.00026  -0.00024   1.94247
   A41        1.94114   0.00003   0.00000   0.00011   0.00011   1.94125
   A42        1.90396  -0.00006   0.00000  -0.00023  -0.00024   1.90371
   A43        1.90286  -0.00001   0.00000   0.00010   0.00010   1.90295
   A44        1.88767   0.00002   0.00000   0.00024   0.00023   1.88790
   A45        1.88382   0.00000   0.00000   0.00005   0.00005   1.88387
   A46        2.10393   0.00000   0.00000   0.00012   0.00012   2.10405
   A47        2.04155   0.00016   0.00000   0.00052   0.00053   2.04208
   A48        2.13711  -0.00017   0.00000  -0.00067  -0.00068   2.13643
   A49        1.81931  -0.00015   0.00000  -0.00063  -0.00065   1.81866
   A50        1.83785   0.00002   0.00000  -0.00336  -0.00334   1.83451
   A51        1.93810   0.00000   0.00000  -0.00005  -0.00005   1.93806
   A52        1.92245   0.00000   0.00000   0.00003   0.00003   1.92247
   A53        1.94214   0.00000   0.00000  -0.00003  -0.00003   1.94211
   A54        1.88581   0.00000   0.00000   0.00004   0.00004   1.88586
   A55        1.89177   0.00000   0.00000  -0.00006  -0.00005   1.89171
   A56        1.88167   0.00001   0.00000   0.00007   0.00007   1.88174
   A57        1.97649   0.00004   0.00000   0.00051   0.00049   1.97698
   A58        1.90133  -0.00002   0.00000  -0.00016  -0.00016   1.90118
   A59        1.90734  -0.00001   0.00000  -0.00013  -0.00013   1.90721
   A60        1.90426   0.00000   0.00000   0.00003   0.00003   1.90429
   A61        1.91291  -0.00001   0.00000  -0.00002  -0.00001   1.91290
   A62        1.85772   0.00000   0.00000  -0.00027  -0.00027   1.85745
   A63        2.32078   0.00018   0.00000   0.00128   0.00127   2.32206
   A64        2.13621  -0.00012   0.00000  -0.00052  -0.00050   2.13570
   A65        1.82604  -0.00006   0.00000  -0.00075  -0.00075   1.82529
   A66        1.91811   0.00065   0.00000   0.00288   0.00289   1.92100
   A67        2.24620  -0.00043   0.00000  -0.00204  -0.00204   2.24416
   A68        2.11822  -0.00023   0.00000  -0.00080  -0.00081   2.11741
   A69        1.90200   0.00000   0.00000  -0.00056  -0.00057   1.90144
   A70        2.18847  -0.00004   0.00000   0.00006   0.00006   2.18853
   A71        2.19226   0.00004   0.00000   0.00053   0.00054   2.19279
   A72        1.91675   0.00071   0.00000   0.00327   0.00327   1.92003
   A73        2.18675  -0.00052   0.00000  -0.00268  -0.00268   2.18407
   A74        2.17894  -0.00019   0.00000  -0.00058  -0.00058   2.17836
   A75        1.86184  -0.00130   0.00000  -0.00484  -0.00484   1.85700
   A76        2.19958   0.00063   0.00000   0.00306   0.00304   2.20263
   A77        2.19644   0.00069   0.00000   0.00237   0.00238   2.19882
   A78        1.94204  -0.00001   0.00000  -0.00007  -0.00007   1.94196
   A79        1.94043   0.00001   0.00000   0.00005   0.00005   1.94048
   A80        1.92536   0.00000   0.00000   0.00003   0.00003   1.92539
   A81        1.89019   0.00000   0.00000  -0.00005  -0.00005   1.89014
   A82        1.87706   0.00000   0.00000   0.00004   0.00004   1.87710
   A83        1.88661   0.00000   0.00000   0.00000   0.00000   1.88661
   A84        1.95888   0.00003   0.00000  -0.00003  -0.00002   1.95886
   A85        1.90788  -0.00001   0.00000   0.00000   0.00000   1.90788
   A86        1.90630  -0.00002   0.00000  -0.00016  -0.00016   1.90614
   A87        1.91229   0.00001   0.00000   0.00030   0.00030   1.91259
   A88        1.91956   0.00000   0.00000   0.00008   0.00008   1.91964
   A89        1.85606  -0.00001   0.00000  -0.00021  -0.00021   1.85585
   A90        2.30213   0.00021   0.00000   0.00097   0.00097   2.30310
   A91        2.15462  -0.00013   0.00000  -0.00003  -0.00003   2.15459
   A92        1.82642  -0.00008   0.00000  -0.00093  -0.00093   1.82548
   A93        1.91779   0.00081   0.00000   0.00355   0.00355   1.92134
   A94        2.24954  -0.00053   0.00000  -0.00254  -0.00254   2.24700
   A95        2.11585  -0.00028   0.00000  -0.00101  -0.00101   2.11484
   A96        1.89977  -0.00001   0.00000  -0.00068  -0.00068   1.89909
   A97        2.19042  -0.00004   0.00000   0.00010   0.00010   2.19052
   A98        2.19287   0.00004   0.00000   0.00060   0.00060   2.19347
   A99        1.91545   0.00082   0.00000   0.00367   0.00367   1.91912
   A100       2.18927  -0.00061   0.00000  -0.00309  -0.00309   2.18618
   A101       2.17820  -0.00021   0.00000  -0.00058  -0.00058   2.17762
   A102       1.86532  -0.00154   0.00000  -0.00561  -0.00561   1.85970
   A103       2.21197   0.00081   0.00000   0.00314   0.00313   2.21510
   A104       2.19093   0.00075   0.00000   0.00333   0.00333   2.19425
   A105       1.76240  -0.00109   0.00000  -0.00813  -0.00821   1.75419
   A106       2.11141   0.00117   0.00000   0.01348   0.01346   2.12487
   A107       2.17434   0.00035   0.00000   0.00517   0.00512   2.17946
   A108       2.09484   0.00070   0.00000  -0.00017  -0.00014   2.09470
   A109       2.13100  -0.00032   0.00000  -0.00087  -0.00088   2.13013
   A110       2.11458  -0.00003   0.00000  -0.00039  -0.00039   2.11419
   A111       2.03745   0.00036   0.00000   0.00120   0.00120   2.03865
   A112       2.29916   0.00054   0.00000   0.00579   0.00580   2.30496
   A113       2.14546  -0.00011   0.00000  -0.00098  -0.00100   2.14447
   A114       2.07028   0.00001   0.00000   0.00027   0.00026   2.07055
   A115       2.06712   0.00010   0.00000   0.00089   0.00089   2.06801
   A116       1.98042  -0.00020   0.00000  -0.00337  -0.00338   1.97704
   A117       1.90306   0.00035   0.00000   0.00153   0.00152   1.90459
   A118       1.90224  -0.00010   0.00000   0.00138   0.00138   1.90363
   A119       1.82056  -0.00038   0.00000  -0.00219  -0.00219   1.81837
   A120       1.94911   0.00038   0.00000   0.00248   0.00248   1.95159
   A121       1.90564  -0.00004   0.00000   0.00013   0.00013   1.90577
   A122       2.09864  -0.00036   0.00000  -0.00178  -0.00177   2.09687
   A123       2.03138   0.00028   0.00000   0.00134   0.00133   2.03271
   A124       2.15103   0.00008   0.00000   0.00061   0.00060   2.15163
   A125       2.07312   0.00058   0.00000   0.00402   0.00403   2.07715
   A126       2.06341  -0.00007   0.00000  -0.00070  -0.00070   2.06271
   A127       2.16092   0.00003   0.00000  -0.00003  -0.00004   2.16089
   A128       2.03917   0.00003   0.00000  -0.00005  -0.00005   2.03912
   A129       1.91443  -0.00001   0.00000  -0.00007  -0.00007   1.91436
   A130       1.89494   0.00008   0.00000   0.00052   0.00052   1.89546
   A131       1.90466  -0.00015   0.00000  -0.00102  -0.00102   1.90365
   A132       1.91100  -0.00001   0.00000   0.00004   0.00004   1.91104
   A133       1.93017   0.00007   0.00000   0.00035   0.00035   1.93052
   A134       1.90825   0.00003   0.00000   0.00017   0.00017   1.90843
   A135       1.90445  -0.00001   0.00000  -0.00012  -0.00012   1.90433
   A136       1.90414  -0.00004   0.00000  -0.00028  -0.00028   1.90385
   A137       1.97691  -0.00003   0.00000  -0.00009  -0.00009   1.97681
   A138       1.87650   0.00000   0.00000  -0.00012  -0.00012   1.87638
   A139       1.89329   0.00003   0.00000   0.00027   0.00027   1.89356
   A140       1.90596   0.00005   0.00000   0.00035   0.00035   1.90631
   A141       1.71366  -0.00039   0.00000  -0.00536  -0.00537   1.70830
   A142       1.56018  -0.00052   0.00000  -0.00586  -0.00588   1.55430
   A143       1.68335   0.00004   0.00000  -0.00111  -0.00109   1.68226
   A144       1.66364  -0.00003   0.00000  -0.00101  -0.00101   1.66263
   A145       1.72392  -0.00043   0.00000  -0.00483  -0.00486   1.71906
   A146       1.61361   0.00004   0.00000  -0.00066  -0.00068   1.61293
   A147       1.48628   0.00018   0.00000   0.00230   0.00231   1.48859
   A148       1.45011   0.00030   0.00000   0.00417   0.00416   1.45427
   A149       1.48800   0.00060   0.00000   0.00593   0.00593   1.49393
   A150       1.57876   0.00024   0.00000   0.00376   0.00375   1.58251
   A151       1.43284  -0.00003   0.00000   0.00203   0.00202   1.43486
   A152       1.43014   0.00027   0.00000   0.00420   0.00420   1.43433
   A153       3.14994  -0.00039   0.00000  -0.01462  -0.01463   3.13531
   A154       3.19994  -0.00021   0.00000  -0.00306  -0.00306   3.19688
   A155       3.37730  -0.00042   0.00000  -0.00637  -0.00638   3.37093
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   A158       3.01720  -0.00027   0.00000  -0.00238  -0.00239   3.01480
   A159       3.07257  -0.00003   0.00000   0.00036   0.00035   3.07292
   A160       3.35457  -0.00052   0.00000  -0.00728  -0.00728   3.34730
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    D2        1.00644  -0.00001   0.00000  -0.00018  -0.00019   1.00625
    D3       -1.01942   0.00001   0.00000   0.00026   0.00026  -1.01916
    D4        1.02014   0.00000   0.00000   0.00016   0.00017   1.02030
    D5       -1.08402  -0.00001   0.00000  -0.00017  -0.00016  -1.08419
    D6       -3.10987   0.00001   0.00000   0.00028   0.00028  -3.10960
    D7       -1.08910   0.00000   0.00000   0.00021   0.00021  -1.08888
    D8        3.08993  -0.00001   0.00000  -0.00012  -0.00012   3.08981
    D9        1.06408   0.00002   0.00000   0.00033   0.00033   1.06441
   D10       -2.12504  -0.00004   0.00000  -0.00241  -0.00241  -2.12745
   D11        1.01848  -0.00003   0.00000  -0.00114  -0.00114   1.01734
   D12       -0.00449   0.00000   0.00000  -0.00197  -0.00197  -0.00646
   D13        3.13903   0.00001   0.00000  -0.00070  -0.00070   3.13833
   D14        2.01216  -0.00002   0.00000  -0.00231  -0.00231   2.00986
   D15       -1.12750  -0.00001   0.00000  -0.00104  -0.00104  -1.12854
   D16       -3.13823   0.00007   0.00000   0.00400   0.00401  -3.13422
   D17        0.01791   0.00002   0.00000   0.00137   0.00137   0.01929
   D18        0.00170   0.00006   0.00000   0.00290   0.00291   0.00461
   D19       -3.12535   0.00001   0.00000   0.00027   0.00028  -3.12507
   D20        3.13884  -0.00005   0.00000  -0.00341  -0.00340   3.13543
   D21       -0.01592  -0.00002   0.00000  -0.00124  -0.00124  -0.01716
   D22       -0.00128  -0.00004   0.00000  -0.00243  -0.00243  -0.00371
   D23        3.12715  -0.00001   0.00000  -0.00027  -0.00027   3.12688
   D24       -0.00150  -0.00006   0.00000  -0.00231  -0.00232  -0.00382
   D25        3.10730  -0.00007   0.00000  -0.00515  -0.00515   3.10215
   D26        3.12671  -0.00002   0.00000   0.00009   0.00009   3.12680
   D27       -0.04768  -0.00003   0.00000  -0.00275  -0.00274  -0.05042
   D28        0.00039   0.00001   0.00000   0.00109   0.00109   0.00147
   D29       -3.13612   0.00004   0.00000   0.00274   0.00274  -3.13337
   D30       -3.12799  -0.00003   0.00000  -0.00108  -0.00108  -3.12908
   D31        0.01869   0.00001   0.00000   0.00057   0.00057   0.01926
   D32        0.00067   0.00003   0.00000   0.00072   0.00073   0.00139
   D33       -3.10844   0.00006   0.00000   0.00359   0.00359  -3.10485
   D34        3.13704  -0.00001   0.00000  -0.00098  -0.00098   3.13606
   D35        0.02793   0.00002   0.00000   0.00188   0.00189   0.02981
   D36        1.95265   0.00011   0.00000  -0.00740  -0.00741   1.94525
   D37       -2.60656  -0.00041   0.00000  -0.01319  -0.01318  -2.61974
   D38        0.32205   0.00011   0.00000  -0.00591  -0.00590   0.31615
   D39       -1.11992   0.00014   0.00000  -0.00776  -0.00776  -1.12768
   D40       -1.22801   0.00006   0.00000  -0.01092  -0.01093  -1.23894
   D41        0.49596  -0.00046   0.00000  -0.01670  -0.01670   0.47926
   D42       -2.85861   0.00006   0.00000  -0.00942  -0.00942  -2.86804
   D43        1.98260   0.00009   0.00000  -0.01128  -0.01128   1.97132
   D44        1.06371  -0.00002   0.00000  -0.00097  -0.00097   1.06274
   D45       -3.09728   0.00000   0.00000  -0.00057  -0.00057  -3.09785
   D46       -1.04428   0.00000   0.00000  -0.00047  -0.00048  -1.04476
   D47       -1.03533  -0.00001   0.00000  -0.00087  -0.00087  -1.03619
   D48        1.08686   0.00001   0.00000  -0.00047  -0.00046   1.08640
   D49        3.13986   0.00001   0.00000  -0.00037  -0.00037   3.13949
   D50       -3.12519  -0.00001   0.00000  -0.00091  -0.00091  -3.12610
   D51       -1.00300   0.00001   0.00000  -0.00051  -0.00050  -1.00351
   D52        1.05000   0.00000   0.00000  -0.00041  -0.00041   1.04959
   D53       -1.08412   0.00000   0.00000   0.00103   0.00102  -1.08309
   D54        1.04152   0.00002   0.00000   0.00106   0.00106   1.04258
   D55        3.11743   0.00000   0.00000   0.00104   0.00104   3.11847
   D56        3.07017  -0.00001   0.00000   0.00074   0.00074   3.07091
   D57       -1.08737   0.00001   0.00000   0.00077   0.00077  -1.08660
   D58        0.98854   0.00000   0.00000   0.00075   0.00075   0.98929
   D59        1.03576  -0.00001   0.00000   0.00060   0.00060   1.03637
   D60       -3.12178   0.00001   0.00000   0.00063   0.00064  -3.12115
   D61       -1.04587   0.00000   0.00000   0.00062   0.00062  -1.04525
   D62       -0.86902   0.00002   0.00000   0.00246   0.00247  -0.86654
   D63        2.23637   0.00010   0.00000   0.00163   0.00164   2.23801
   D64       -3.01674  -0.00001   0.00000   0.00242   0.00242  -3.01431
   D65        0.08865   0.00006   0.00000   0.00159   0.00159   0.09024
   D66        1.22230  -0.00003   0.00000   0.00217   0.00218   1.22448
   D67       -1.95550   0.00005   0.00000   0.00134   0.00134  -1.95416
   D68        2.98711  -0.00001   0.00000  -0.00189  -0.00186   2.98525
   D69       -0.11624  -0.00009   0.00000  -0.00104  -0.00101  -0.11725
   D70       -2.99675  -0.00004   0.00000  -0.00276  -0.00277  -2.99952
   D71        0.10789   0.00004   0.00000  -0.00359  -0.00360   0.10429
   D72        0.00262  -0.00014   0.00000  -0.00223  -0.00222   0.00040
   D73       -0.10898  -0.00022   0.00000  -0.00324  -0.00321  -0.11219
   D74        2.24736   0.00079   0.00000   0.01430   0.01424   2.26160
   D75       -1.04724   0.00000   0.00000   0.00017   0.00017  -1.04708
   D76        1.07509   0.00002   0.00000   0.00043   0.00042   1.07551
   D77        3.09817  -0.00001   0.00000  -0.00006  -0.00006   3.09811
   D78       -3.13563   0.00000   0.00000   0.00013   0.00013  -3.13550
   D79       -1.01330   0.00001   0.00000   0.00038   0.00038  -1.01292
   D80        1.00978  -0.00001   0.00000  -0.00010  -0.00010   1.00968
   D81        1.06175   0.00000   0.00000   0.00004   0.00004   1.06180
   D82       -3.09910   0.00001   0.00000   0.00030   0.00030  -3.09880
   D83       -1.07602  -0.00002   0.00000  -0.00019  -0.00019  -1.07620
   D84       -0.08582  -0.00002   0.00000  -0.00043  -0.00043  -0.08624
   D85        3.03391   0.00001   0.00000   0.00068   0.00068   3.03459
   D86       -2.20651  -0.00002   0.00000  -0.00058  -0.00058  -2.20708
   D87        0.91322   0.00001   0.00000   0.00053   0.00053   0.91375
   D88        2.04886  -0.00001   0.00000  -0.00026  -0.00026   2.04859
   D89       -1.11460   0.00002   0.00000   0.00085   0.00085  -1.11375
   D90        3.11807  -0.00002   0.00000   0.00051   0.00051   3.11858
   D91        0.01542  -0.00003   0.00000  -0.00067  -0.00067   0.01476
   D92       -0.00444  -0.00004   0.00000  -0.00045  -0.00045  -0.00489
   D93       -3.10709  -0.00005   0.00000  -0.00163  -0.00164  -3.10872
   D94       -3.11840  -0.00002   0.00000  -0.00106  -0.00106  -3.11946
   D95       -0.00783   0.00001   0.00000  -0.00013  -0.00013  -0.00796
   D96        0.00666   0.00000   0.00000  -0.00020  -0.00020   0.00646
   D97        3.11723   0.00003   0.00000   0.00073   0.00073   3.11796
   D98        0.00059   0.00006   0.00000   0.00095   0.00094   0.00154
   D99       -2.91134  -0.00008   0.00000  -0.00186  -0.00186  -2.91319
   D100       3.10659   0.00007   0.00000   0.00198   0.00198   3.10857
   D101       0.19466  -0.00007   0.00000  -0.00082  -0.00082   0.19385
   D102      -0.00664   0.00004   0.00000   0.00079   0.00079  -0.00585
   D103       3.09500   0.00005   0.00000   0.00138   0.00138   3.09638
   D104      -3.11713   0.00001   0.00000  -0.00013  -0.00013  -3.11726
   D105      -0.01549   0.00002   0.00000   0.00046   0.00046  -0.01503
   D106       0.00371  -0.00006   0.00000  -0.00106  -0.00105   0.00266
   D107       2.91617   0.00007   0.00000   0.00186   0.00185   2.91802
   D108      -3.09815  -0.00006   0.00000  -0.00158  -0.00158  -3.09973
   D109      -0.18569   0.00007   0.00000   0.00133   0.00133  -0.18436
   D110      -0.47535  -0.00032   0.00000  -0.01276  -0.01276  -0.48811
   D111      -2.05750   0.00034   0.00000  -0.00523  -0.00524  -2.06274
   D112       1.21547  -0.00029   0.00000  -0.01430  -0.01428   1.20119
   D113       2.79064  -0.00004   0.00000  -0.01037  -0.01036   2.78027
   D114       2.93863  -0.00024   0.00000  -0.01522  -0.01523   2.92340
   D115       1.35648   0.00042   0.00000  -0.00770  -0.00771   1.34877
   D116      -1.65373  -0.00021   0.00000  -0.01677  -0.01675  -1.67049
   D117      -0.07857   0.00004   0.00000  -0.01284  -0.01284  -0.09140
   D118      -1.05702   0.00001   0.00000   0.00049   0.00049  -1.05654
   D119       3.10071  -0.00001   0.00000   0.00012   0.00012   3.10084
   D120       1.07655   0.00001   0.00000   0.00046   0.00046   1.07702
   D121       1.05150   0.00000   0.00000   0.00041   0.00041   1.05190
   D122      -1.07395  -0.00002   0.00000   0.00004   0.00004  -1.07391
   D123      -3.09811   0.00001   0.00000   0.00038   0.00038  -3.09773
   D124      -3.13890   0.00001   0.00000   0.00046   0.00046  -3.13844
   D125       1.01884  -0.00002   0.00000   0.00009   0.00009   1.01893
   D126      -1.00532   0.00001   0.00000   0.00043   0.00043  -1.00489
   D127       0.36986   0.00000   0.00000  -0.00031  -0.00031   0.36955
   D128      -2.76361  -0.00004   0.00000  -0.00240  -0.00240  -2.76601
   D129       2.49279   0.00001   0.00000  -0.00012  -0.00012   2.49267
   D130      -0.64069  -0.00003   0.00000  -0.00220  -0.00220  -0.64289
   D131      -1.75616   0.00001   0.00000  -0.00015  -0.00015  -1.75631
   D132       1.39355  -0.00003   0.00000  -0.00223  -0.00223   1.39131
   D133      -3.12717  -0.00002   0.00000  -0.00120  -0.00120  -3.12836
   D134       0.01225   0.00002   0.00000   0.00014   0.00014   0.01239
   D135       0.00743   0.00002   0.00000   0.00060   0.00060   0.00803
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   D137       3.12794   0.00005   0.00000   0.00192   0.00192   3.12986
   D138       0.00250   0.00001   0.00000   0.00082   0.00082   0.00332
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   D141      -0.00476  -0.00004   0.00000  -0.00129  -0.00128  -0.00603
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   D143       3.13882  -0.00007   0.00000  -0.00250  -0.00249   3.13632
   D144      -0.18081   0.00009   0.00000   0.00274   0.00273  -0.17808
   D145       0.00480  -0.00004   0.00000  -0.00112  -0.00112   0.00368
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   D147       3.13021   0.00000   0.00000  -0.00003  -0.00003   3.13019
   D148       0.01257  -0.00001   0.00000  -0.00036  -0.00036   0.01221
   D149      -0.00008   0.00005   0.00000   0.00146   0.00145   0.00137
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   D160      -0.17681   0.00012   0.00000  -0.00298  -0.00296  -0.17977
   D161       0.09513   0.00034   0.00000   0.00918   0.00912   0.10425
   D162      -2.38769  -0.00016   0.00000  -0.00380  -0.00381  -2.39150
   D163       1.73155  -0.00007   0.00000   0.00060   0.00063   1.73219
   D164       0.01195   0.00032   0.00000   0.00615   0.00619   0.01814
   D165      -1.47459   0.00013   0.00000   0.00369   0.00373  -1.47086
   D166      -2.90225  -0.00011   0.00000  -0.00007  -0.00004  -2.90229
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   D169       2.48517  -0.00008   0.00000  -0.00872  -0.00874   2.47643
   D170       1.05751  -0.00032   0.00000  -0.01248  -0.01251   1.04500
   D171       0.90243   0.00013   0.00000  -0.00017  -0.00018   0.90225
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   D173       0.07751   0.00035   0.00000  -0.00444  -0.00444   0.07306
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   D177      -1.15044  -0.00001   0.00000   0.00287   0.00287  -1.14757
   D178       0.89509  -0.00004   0.00000   0.00250   0.00250   0.89759
   D179       3.02190  -0.00002   0.00000   0.00268   0.00268   3.02457
   D180       1.97297   0.00005   0.00000  -0.00102  -0.00102   1.97195
   D181      -2.26468   0.00002   0.00000  -0.00139  -0.00139  -2.26607
   D182      -0.13787   0.00003   0.00000  -0.00121  -0.00122  -0.13909
   D183       3.03184  -0.00010   0.00000   0.00633   0.00633   3.03817
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   D188       0.57596   0.00017   0.00000   0.01475   0.01475   0.59071
   D189       2.65472   0.00027   0.00000   0.01661   0.01661   2.67133
   D190       1.72411   0.00047   0.00000   0.01063   0.01063   1.73474
   D191      -2.53837   0.00010   0.00000   0.00691   0.00690  -2.53147
   D192      -0.45961   0.00020   0.00000   0.00877   0.00877  -0.45085
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   D195      -1.36976   0.00013   0.00000  -0.00112  -0.00112  -1.37088
   D196       1.70377   0.00003   0.00000   0.00156   0.00156   1.70533
   D197       2.85747   0.00021   0.00000  -0.00123  -0.00123   2.85625
   D198      -0.35218   0.00011   0.00000   0.00146   0.00146  -0.35072
   D199       1.00563  -0.00004   0.00000   0.00359   0.00359   1.00921
   D200      -2.06306   0.00006   0.00000   0.00069   0.00069  -2.06237
   D201       0.00053   0.00009   0.00000  -0.00113  -0.00113  -0.00060
   D202      -2.92210   0.00015   0.00000   0.00312   0.00312  -2.91898
   D203       3.07182  -0.00003   0.00000   0.00154   0.00154   3.07336
   D204       0.14918   0.00003   0.00000   0.00580   0.00580   0.15498
   D205       2.09010   0.00004   0.00000  -0.00772  -0.00771   2.08238
   D206      -2.64072  -0.00043   0.00000  -0.01297  -0.01299  -2.65371
   D207       0.41817  -0.00001   0.00000  -0.00689  -0.00690   0.41127
   D208      -1.18041  -0.00022   0.00000  -0.00983  -0.00983  -1.19024
   D209      -2.44821  -0.00006   0.00000  -0.00352  -0.00352  -2.45173
   D210      -0.36062  -0.00003   0.00000  -0.00320  -0.00320  -0.36382
   D211       1.71795  -0.00004   0.00000  -0.00327  -0.00327   1.71468
   D212       0.90954   0.00001   0.00000   0.00076   0.00076   0.91030
   D213       2.99713   0.00004   0.00000   0.00108   0.00108   2.99822
   D214      -1.20749   0.00003   0.00000   0.00101   0.00101  -1.20648
         Item               Value     Threshold  Converged?
 Maximum Force            0.005282     0.000450     NO 
 RMS     Force            0.000483     0.000300     NO 
 Maximum Displacement     0.085173     0.001800     NO 
 RMS     Displacement     0.021623     0.001200     NO 
 Predicted change in Energy=-5.277929D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.968336   -2.564917   -3.559314
      2          6           0       -3.258326   -1.188251   -3.633338
      3          6           0       -2.011373   -1.100106   -2.797180
      4          6           0       -1.643497   -0.249964   -1.764831
      5          7           0       -0.915530   -1.962121   -2.963636
      6          6           0        0.056323   -1.615509   -2.057447
      7          7           0       -0.351286   -0.576795   -1.311694
      8          6           0       -5.162337   -0.947649   -0.147307
      9          6           0       -5.818705    0.117841    0.757841
     10          6           0       -5.206384    1.527772    0.570831
     11          6           0       -3.726508    1.543767    0.945816
     12          8           0       -3.333012    1.050649    2.055119
     13          8           0       -2.878630    2.051913    0.047327
     14          6           0       -2.158759   -4.247013    2.985929
     15          6           0       -0.881986   -3.844394    3.753126
     16          6           0       -0.098086   -2.752754    3.072695
     17          6           0       -0.243584   -2.099004    1.858375
     18          7           0        1.026286   -2.152930    3.664921
     19          6           0        1.507514   -1.180156    2.823773
     20          7           0        0.758306   -1.122281    1.712985
     21          6           0        4.804080   -3.898753   -1.463226
     22          6           0        5.252044   -2.514689   -1.981107
     23          6           0        4.264101   -1.431555   -1.639358
     24          6           0        3.274449   -1.350586   -0.669743
     25          7           0        4.183675   -0.211964   -2.329451
     26          6           0        3.172570    0.543285   -1.779643
     27          7           0        2.601428   -0.123911   -0.769613
     28          1           0       -4.882948   -2.552741   -4.163572
     29          1           0       -4.243849   -2.807328   -2.526982
     30          1           0       -3.332794   -3.375037   -3.943238
     31          1           0       -3.944585   -0.406102   -3.291481
     32          1           0       -3.023889   -0.957889   -4.683660
     33          1           0       -2.215038    0.552450   -1.319983
     34          1           0       -0.858510   -2.718240   -3.633300
     35          1           0        1.007293   -2.116012   -1.978159
     36          1           0       -4.092380   -1.045454    0.076018
     37          1           0       -5.269483   -0.679490   -1.208136
     38          1           0       -5.632045   -1.929423    0.001229
     39          1           0       -6.896692    0.166567    0.547863
     40          1           0       -5.701113   -0.172004    1.809246
     41          1           0       -5.316873    1.874435   -0.463088
     42          1           0       -5.733250    2.237812    1.224142
     43          1           0       -2.837942   -3.393415    2.876577
     44          1           0       -2.690911   -5.037134    3.527138
     45          1           0       -1.918486   -4.628535    1.985541
     46          1           0       -1.162919   -3.510135    4.763185
     47          1           0       -0.242667   -4.730763    3.885183
     48          1           0       -1.003240   -2.237957    1.107468
     49          1           0        1.401551   -2.382877    4.576407
     50          1           0        2.340010   -0.530763    3.038736
     51          1           0        4.700214   -3.900420   -0.371410
     52          1           0        3.842778   -4.193480   -1.900959
     53          1           0        5.545659   -4.661443   -1.725731
     54          1           0        5.386346   -2.560416   -3.071840
     55          1           0        6.237894   -2.271556   -1.557972
     56          1           0        3.003321   -2.076137    0.079354
     57          1           0        4.765145    0.060172   -3.112089
     58          1           0        2.866782    1.518014   -2.123155
     59          8           0       -0.756430    1.393231    1.087548
     60          1           0       -1.191772    1.052500    1.902261
     61          1           0       -1.626680    1.778832    0.542006
     62          6           0        2.966789    2.579867    1.600750
     63          8           0        2.286534    1.514857    1.709305
     64          7           0        2.400846    3.767102    1.229968
     65          6           0        0.960533    3.928852    1.015907
     66          6           0        0.496386    3.457510   -0.369557
     67          8           0        0.987410    2.396578   -0.883776
     68          7           0       -0.489409    4.172664   -0.948582
     69          1           0        0.417811    3.280783    1.716305
     70          1           0        0.685801    4.972037    1.204042
     71          1           0        3.000355    4.575263    1.113670
     72          1           0       -0.863659    4.969555   -0.443607
     73          6           0       -1.243092    3.721925   -2.135005
     74          1           0       -1.418964    4.570230   -2.804383
     75          1           0       -0.653783    2.963822   -2.654660
     76          1           0       -2.193850    3.283143   -1.810025
     77          6           0        4.452636    2.596649    1.908706
     78          1           0        4.600071    2.398642    2.977036
     79          1           0        4.942265    1.790207    1.353677
     80          1           0        4.934592    3.548210    1.662154
     81         12           0        0.800378    0.441909    0.243297
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0975114      0.0732654      0.0665139
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4524.8591885380 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32505 LenP2D=  116525.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986    0.000281   -0.000404   -0.005222 Ang=   0.60 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30181412     A.U. after   11 cycles
            NFock= 11  Conv=0.34D-08     -V/T= 2.0060
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32505 LenP2D=  116525.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002979    0.000044545   -0.000037807
      3        6          -0.000122712   -0.000077953   -0.000340756
      4        6          -0.000332093    0.000085999    0.000465931
      5        7           0.000346905   -0.000122467   -0.000056844
      6        6          -0.000184795    0.000284383    0.000518204
      7        7           0.000763993    0.000349544   -0.000643421
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000036043    0.000029427   -0.000026010
     10        6           0.000053635    0.000021987   -0.000031953
     11        6          -0.000289586    0.000219784   -0.000410792
     12        8          -0.000225346   -0.000165217    0.000138914
     13        8          -0.000812475   -0.000497802   -0.000441625
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000015085   -0.000044054    0.000015983
     16        6          -0.000229140    0.000015737    0.000369478
     17        6          -0.000236361    0.000259692   -0.000278598
     18        7           0.000265246   -0.000239144    0.000138439
     19        6           0.000140200    0.000240303   -0.000331453
     20        7          -0.000044219    0.000153674    0.000440973
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000040597   -0.000004610   -0.000047501
     23        6          -0.000153694    0.000159191   -0.000316846
     24        6           0.000434312    0.000306388    0.000045947
     25        7          -0.000173403   -0.000363429   -0.000090071
     26        6           0.000156154   -0.000086010    0.000248298
     27        7           0.000198437    0.001136844    0.000376147
     28        1           0.000001025   -0.000004731    0.000004452
     29        1          -0.000017477    0.000017383   -0.000023533
     30        1          -0.000005957   -0.000008788   -0.000010028
     31        1           0.000016117    0.000009055    0.000007648
     32        1           0.000021760   -0.000006981    0.000009565
     33        1           0.000121127   -0.000020037    0.000209680
     34        1           0.000085785    0.000001006   -0.000035840
     35        1          -0.000035130    0.000069420   -0.000012302
     36        1          -0.000046160    0.000022483    0.000000574
     37        1          -0.000020425    0.000033424   -0.000043335
     38        1           0.000020011   -0.000024411    0.000011047
     39        1           0.000014932   -0.000009911   -0.000008600
     40        1          -0.000002247   -0.000001053    0.000010023
     41        1          -0.000020898   -0.000015988    0.000016839
     42        1           0.000006902   -0.000015681    0.000016005
     43        1          -0.000002758    0.000001769    0.000017189
     44        1          -0.000003405    0.000002207   -0.000001552
     45        1          -0.000005296   -0.000014737   -0.000003995
     46        1           0.000003816   -0.000010429   -0.000016272
     47        1           0.000018746   -0.000000081    0.000008753
     48        1          -0.000031731    0.000052347    0.000011417
     49        1           0.000034973   -0.000043106    0.000027544
     50        1          -0.000028297    0.000024684   -0.000088228
     51        1          -0.000011644   -0.000011601    0.000006356
     52        1           0.000004193    0.000017014   -0.000021760
     53        1           0.000006337    0.000006497    0.000002384
     54        1          -0.000015308   -0.000004931    0.000009656
     55        1           0.000008529   -0.000021779    0.000005030
     56        1          -0.000046220    0.000100826    0.000065995
     57        1          -0.000047788   -0.000061351   -0.000007252
     58        1           0.000052671   -0.000033772    0.000145869
     59        8           0.000468096    0.003247830    0.000714917
     60        1          -0.000289469   -0.000671277    0.000023095
     61        1           0.001137257    0.000316311   -0.000136907
     62        6           0.000251560   -0.000570179   -0.000548484
     63        8          -0.002235373    0.001682642    0.002906087
     64        7           0.000254879    0.000268383   -0.000146617
     65        6           0.000010826   -0.000031465    0.000006923
     66        6          -0.000454041   -0.001361664    0.000697946
     67        8          -0.000692490    0.003751025   -0.002098274
     68        7           0.000476741    0.000484294   -0.000129478
     69        1           0.000098959   -0.000151180   -0.000034756
     70        1           0.000130516    0.000022123    0.000099264
     71        1          -0.000003095   -0.000024040   -0.000093524
     72        1          -0.000045863    0.000008642   -0.000004960
     73        6          -0.000167695   -0.000147187    0.000457627
     74        1           0.000109161   -0.000070062    0.000008211
     75        1           0.000017062   -0.000017363   -0.000011152
     76        1           0.000232227   -0.000105417   -0.000081660
     77        6          -0.000089941    0.000067556    0.000054557
     78        1          -0.000028677   -0.000000243    0.000005648
     79        1           0.000014197    0.000018497   -0.000000341
     80        1          -0.000011202    0.000014007   -0.000004600
     81       12           0.001244337   -0.008476232   -0.001730145
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008476232 RMS     0.000748262

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003283560 RMS     0.000352195
 Search for a local minimum.
 Step number   2 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2
 DE= -7.75D-04 DEPred=-5.28D-04 R= 1.47D+00
 TightC=F SS=  1.41D+00  RLast= 1.30D-01 DXNew= 5.0454D-01 3.8910D-01
 Trust test= 1.47D+00 RLast= 1.30D-01 DXMaxT set to 3.89D-01
 ITU=  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00265
     Eigenvalues ---    0.00339   0.00389   0.00481   0.00527   0.00528
     Eigenvalues ---    0.00687   0.00696   0.00721   0.00762   0.00849
     Eigenvalues ---    0.00932   0.01152   0.01204   0.01238   0.01303
     Eigenvalues ---    0.01341   0.01365   0.01372   0.01392   0.01436
     Eigenvalues ---    0.01458   0.01509   0.01596   0.01697   0.01817
     Eigenvalues ---    0.01828   0.01834   0.01882   0.01925   0.01944
     Eigenvalues ---    0.01975   0.02082   0.02118   0.02124   0.02270
     Eigenvalues ---    0.02273   0.02275   0.02284   0.02386   0.02681
     Eigenvalues ---    0.02837   0.03016   0.03353   0.03527   0.03577
     Eigenvalues ---    0.03871   0.03952   0.04109   0.04156   0.04376
     Eigenvalues ---    0.04748   0.05106   0.05265   0.05346   0.05374
     Eigenvalues ---    0.05381   0.05394   0.05409   0.05437   0.05448
     Eigenvalues ---    0.05470   0.05511   0.05513   0.05534   0.05577
     Eigenvalues ---    0.06530   0.06757   0.06898   0.07002   0.07177
     Eigenvalues ---    0.07434   0.07476   0.07478   0.07642   0.08279
     Eigenvalues ---    0.08921   0.09115   0.09316   0.09459   0.09582
     Eigenvalues ---    0.09601   0.09726   0.09966   0.10299   0.10855
     Eigenvalues ---    0.11187   0.11862   0.11970   0.12340   0.12802
     Eigenvalues ---    0.12918   0.12962   0.13021   0.13968   0.15054
     Eigenvalues ---    0.15465   0.15767   0.15977   0.15982   0.15989
     Eigenvalues ---    0.15991   0.15997   0.15998   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16003
     Eigenvalues ---    0.16755   0.17394   0.17450   0.20320   0.21022
     Eigenvalues ---    0.21555   0.21659   0.21820   0.22069   0.22147
     Eigenvalues ---    0.22406   0.22751   0.22793   0.22986   0.23434
     Eigenvalues ---    0.23477   0.24137   0.24400   0.24627   0.24803
     Eigenvalues ---    0.24957   0.24978   0.24993   0.27133   0.27299
     Eigenvalues ---    0.27673   0.27961   0.28097   0.28121   0.28205
     Eigenvalues ---    0.29442   0.30558   0.31420   0.31515   0.31691
     Eigenvalues ---    0.32607   0.33593   0.33625   0.33640   0.33681
     Eigenvalues ---    0.33692   0.33747   0.33758   0.33760   0.33803
     Eigenvalues ---    0.33857   0.33960   0.33972   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34108   0.34123   0.34164   0.34173   0.34173
     Eigenvalues ---    0.34213   0.34224   0.34259   0.34260   0.34284
     Eigenvalues ---    0.34600   0.34926   0.35035   0.35928   0.36281
     Eigenvalues ---    0.36304   0.36314   0.36318   0.36366   0.39103
     Eigenvalues ---    0.39461   0.39853   0.42411   0.42519   0.42636
     Eigenvalues ---    0.45049   0.45160   0.45213   0.45491   0.45589
     Eigenvalues ---    0.45593   0.45606   0.45699   0.48717   0.48783
     Eigenvalues ---    0.48884   0.48951   0.49302   0.54753   0.55008
     Eigenvalues ---    0.55099   0.55611   0.55811   0.71107   0.71282
     Eigenvalues ---    0.744351000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-3.60500638D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.95986   -0.95986
 Iteration  1 RMS(Cart)=  0.09025516 RMS(Int)=  0.00296444
 Iteration  2 RMS(Cart)=  0.00798674 RMS(Int)=  0.00022522
 New curvilinear step failed, DQL= 1.24D-04 SP=-5.44D-03.
 ITry= 1 IFail=1 DXMaxC= 5.97D-01 DCOld= 1.00D+10 DXMaxT= 3.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08238869 RMS(Int)=  0.00206945
 Iteration  2 RMS(Cart)=  0.00500129 RMS(Int)=  0.00018594
 New curvilinear step failed, DQL= 6.74D-05 SP=-8.43D-02.
 ITry= 2 IFail=1 DXMaxC= 5.36D-01 DCOld= 1.00D+10 DXMaxT= 3.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07456481 RMS(Int)=  0.00141270
 Iteration  2 RMS(Cart)=  0.00310197 RMS(Int)=  0.00015096
 New curvilinear step failed, DQL= 3.72D-05 SP=-1.39D-01.
 ITry= 3 IFail=1 DXMaxC= 4.75D-01 DCOld= 1.00D+10 DXMaxT= 3.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06629114 RMS(Int)=  0.00107070
 Iteration  2 RMS(Cart)=  0.00225837 RMS(Int)=  0.00012024
 New curvilinear step failed, DQL= 2.17D-05 SP=-1.61D-01.
 ITry= 4 IFail=1 DXMaxC= 4.13D-01 DCOld= 1.00D+10 DXMaxT= 3.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05787742 RMS(Int)=  0.00080181
 Iteration  2 RMS(Cart)=  0.00168113 RMS(Int)=  0.00009379
 New curvilinear step failed, DQL= 1.18D-05 SP=-1.78D-01.
 ITry= 5 IFail=1 DXMaxC= 3.51D-01 DCOld= 1.00D+10 DXMaxT= 3.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04961916 RMS(Int)=  0.00057605
 Iteration  2 RMS(Cart)=  0.00120003 RMS(Int)=  0.00007160
 New curvilinear step failed, DQL= 5.94D-06 SP=-1.90D-01.
 ITry= 6 IFail=1 DXMaxC= 2.89D-01 DCOld= 1.00D+10 DXMaxT= 3.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04163082 RMS(Int)=  0.00039378
 Iteration  2 RMS(Cart)=  0.00081475 RMS(Int)=  0.00005368
 New curvilinear step failed, DQL= 2.90D-06 SP=-1.77D-01.
 ITry= 7 IFail=1 DXMaxC= 2.26D-01 DCOld= 1.00D+10 DXMaxT= 3.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03412457 RMS(Int)=  0.00025498
 Iteration  2 RMS(Cart)=  0.00052220 RMS(Int)=  0.00003991
 New curvilinear step failed, DQL= 2.17D-06 SP=-9.21D-02.
 ITry= 8 IFail=1 DXMaxC= 1.63D-01 DCOld= 1.00D+10 DXMaxT= 3.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02752024 RMS(Int)=  0.00015787
 Iteration  2 RMS(Cart)=  0.00032086 RMS(Int)=  0.00002995
 New curvilinear step failed, DQL= 1.81D-06 SP=-3.59D-02.
 ITry= 9 IFail=1 DXMaxC= 1.06D-01 DCOld= 1.00D+10 DXMaxT= 3.89D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02263943 RMS(Int)=  0.00009713
 Iteration  2 RMS(Cart)=  0.00019849 RMS(Int)=  0.00002301
 New curvilinear step failed, DQL= 1.12D-06 SP=-1.72D-02.
 ITry=10 IFail=1 DXMaxC= 8.34D-02 DCOld= 1.00D+10 DXMaxT= 3.89D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01855233 RMS(Int)=  0.01968830 XScale=  4.99675944
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01856024 RMS(Int)=  0.01476309 XScale=  2.49651617
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01859579 RMS(Int)=  0.00985081 XScale=  1.66325522
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01869590 RMS(Int)=  0.00498780 XScale=  1.24707192
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01902036 RMS(Int)=  0.00081526 XScale=  0.99822080
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00380407 RMS(Int)=  0.00401524 XScale=  1.18793892
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00382203 RMS(Int)=  0.00304430 XScale=  1.13422334
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00384749 RMS(Int)=  0.00207502 XScale=  1.08523774
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00388837 RMS(Int)=  0.00110995 XScale=  1.04042615
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00397972 RMS(Int)=  0.00027939 XScale=  0.99939543
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00035631 RMS(Int)=  0.00022133 XScale=  0.99982495
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000943 RMS(Int)=  0.00022124 XScale=  0.99985278
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001316 RMS(Int)=  0.00001597 XScale=  5.13508969
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001317 RMS(Int)=  0.00001235 XScale=  2.56799732
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001317 RMS(Int)=  0.00000890 XScale=  1.71229807
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001318 RMS(Int)=  0.00000593 XScale=  1.28443295
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001321 RMS(Int)=  0.00000451 XScale=  1.02764898
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000032 RMS(Int)=  0.00000450 XScale=  1.02761638
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69435   0.00014   0.00000   0.00000  -0.00001  -7.69436
    Y1        4.79988   0.00005   0.00000   0.00000   0.00001   4.79989
    Z1        6.72644   0.00009   0.00000   0.00000   0.00001   6.72645
    X8       -9.88380  -0.00018   0.00000   0.00000   0.00001  -9.88379
    Y8        1.69836   0.00004   0.00000   0.00000  -0.00001   1.69835
    Z8        0.27726  -0.00021   0.00000   0.00000   0.00000   0.27726
   X14       -4.28474   0.00005   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00833  -0.00013   0.00000   0.00000   0.00001   8.00834
   Z14       -5.63736   0.00011   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522  -0.00001   0.00000   0.00000   0.00000   8.85522
   Y21        7.56514   0.00005   0.00000   0.00000   0.00000   7.56514
   Z21        2.81229  -0.00002   0.00000   0.00000   0.00000   2.81229
    R1        2.93048   0.00004   0.00010   0.00019   0.00015   2.93063
    R2        2.07164   0.00000   0.00002   0.00005   0.00007   2.07171
    R3        2.07042   0.00003   0.00002   0.00021   0.00023   2.07065
    R4        2.07664  -0.00001   0.00000  -0.00008  -0.00007   2.07657
    R5        2.84203   0.00002   0.00034   0.00055   0.00065   2.84267
    R6        2.06972  -0.00002   0.00000  -0.00010  -0.00010   2.06963
    R7        2.07973   0.00002   0.00005   0.00016   0.00020   2.07994
    R8        2.62108  -0.00039   0.00015  -0.00132  -0.00143   2.61966
    R9        2.65347   0.00020  -0.00045   0.00002  -0.00041   2.65305
   R10        2.66040   0.00026   0.00181   0.00386   0.00549   2.66589
   R11        2.04267  -0.00013   0.00039  -0.00017   0.00021   2.04288
   R12        2.59507  -0.00023  -0.00011  -0.00120  -0.00133   2.59373
   R13        1.91172  -0.00002   0.00000  -0.00008  -0.00008   1.91165
   R14        2.53619   0.00039   0.00192   0.00417   0.00607   2.54226
   R15        2.03629   0.00000   0.00019   0.00029   0.00049   2.03678
   R16        4.13245  -0.00004  -0.01652  -0.02452  -0.04133   4.09112
   R17        2.91862   0.00016  -0.00007   0.00107   0.00104   2.91966
   R18        2.07375  -0.00004  -0.00003  -0.00029  -0.00032   2.07343
   R19        2.07762  -0.00005   0.00002  -0.00025  -0.00025   2.07737
   R20        2.07575  -0.00003   0.00002  -0.00016  -0.00015   2.07560
   R21        2.92622  -0.00005  -0.00008   0.00013   0.00024   2.92646
   R22        2.07743  -0.00002   0.00004  -0.00003   0.00001   2.07744
   R23        2.07293  -0.00001   0.00001  -0.00004  -0.00005   2.07288
   R24        2.88510  -0.00011   0.00021  -0.00073  -0.00035   2.88475
   R25        2.07127   0.00002   0.00005   0.00020   0.00022   2.07149
   R26        2.07746   0.00000   0.00005   0.00006   0.00008   2.07755
   R27        2.41157  -0.00045   0.00001  -0.00192  -0.00220   2.40937
   R28        2.52432   0.00005  -0.00012   0.00026   0.00010   2.52442
   R29        4.05666   0.00016   0.00918   0.00834   0.01744   4.07410
   R30        2.59565   0.00093   0.00340   0.01987   0.02360   2.61925
   R31        2.91584   0.00003  -0.00016   0.00027   0.00017   2.91601
   R32        2.07171   0.00000  -0.00002  -0.00002  -0.00005   2.07166
   R33        2.07042   0.00000   0.00003   0.00008   0.00011   2.07054
   R34        2.07360  -0.00001  -0.00002  -0.00009  -0.00012   2.07348
   R35        2.84663   0.00010   0.00025   0.00046   0.00057   2.84721
   R36        2.07945   0.00002   0.00002   0.00013   0.00015   2.07959
   R37        2.08026   0.00001   0.00004   0.00011   0.00014   2.08040
   R38        2.62062  -0.00012   0.00043  -0.00058  -0.00045   2.62017
   R39        2.65554   0.00022  -0.00087  -0.00015  -0.00095   2.65459
   R40        2.65835   0.00049   0.00200   0.00455   0.00634   2.66469
   R41        2.03551   0.00004   0.00036   0.00071   0.00107   2.03658
   R42        2.59478  -0.00039  -0.00032  -0.00168  -0.00186   2.59292
   R43        1.91274  -0.00002  -0.00004  -0.00016  -0.00020   1.91254
   R44        2.53429   0.00023   0.00197   0.00370   0.00569   2.53997
   R45        2.03615  -0.00002   0.00019   0.00017   0.00036   2.03650
   R46        4.05673   0.00025  -0.00858  -0.00974  -0.01852   4.03821
   R47        2.91809  -0.00004  -0.00011  -0.00027  -0.00035   2.91774
   R48        2.07255  -0.00001  -0.00003  -0.00007  -0.00010   2.07245
   R49        2.07231  -0.00001  -0.00003  -0.00009  -0.00012   2.07219
   R50        2.07056   0.00001   0.00003   0.00009   0.00011   2.07067
   R51        2.84465  -0.00009   0.00021  -0.00027   0.00007   2.84473
   R52        2.07855   0.00001   0.00001   0.00006   0.00007   2.07862
   R53        2.07875   0.00001   0.00003   0.00011   0.00014   2.07889
   R54        2.62265  -0.00028   0.00037  -0.00077  -0.00027   2.62238
   R55        2.65242   0.00027  -0.00097  -0.00023  -0.00124   2.65118
   R56        2.65078   0.00034   0.00213   0.00449   0.00679   2.65757
   R57        2.03625   0.00003   0.00033   0.00066   0.00099   2.03724
   R58        2.60139  -0.00038  -0.00001  -0.00146  -0.00151   2.59988
   R59        1.91291  -0.00002  -0.00002  -0.00010  -0.00011   1.91280
   R60        2.52935   0.00026   0.00230   0.00423   0.00654   2.53589
   R61        2.03670   0.00006   0.00025   0.00070   0.00095   2.03766
   R62        4.04857   0.00083   0.00416   0.02055   0.02484   4.07340
   R63        1.86057   0.00017  -0.00053   0.00020  -0.00014   1.86043
   R64        2.07323  -0.00022  -0.00191  -0.00269  -0.00428   2.06895
   R65        3.79897  -0.00132  -0.03622  -0.07061  -0.10681   3.69216
   R66        2.39688   0.00021   0.00065   0.00174   0.00240   2.39929
   R67        2.58229  -0.00039  -0.00110  -0.00273  -0.00398   2.57831
   R68        2.86769  -0.00012  -0.00094  -0.00215  -0.00309   2.86460
   R69        4.43545  -0.00328  -0.05978  -0.18202  -0.24176   4.19369
   R70        2.76862   0.00012   0.00009   0.00069   0.00061   2.76923
   R71        1.91419   0.00001   0.00009   0.00016   0.00026   1.91445
   R72        2.90127   0.00009  -0.00081  -0.00049  -0.00129   2.89998
   R73        2.07448  -0.00012   0.00028  -0.00026   0.00003   2.07451
   R74        2.06932  -0.00007  -0.00020  -0.00068  -0.00088   2.06845
   R75        2.41346   0.00058   0.00095   0.00278   0.00390   2.41735
   R76        2.54834  -0.00043  -0.00191  -0.00429  -0.00620   2.54214
   R77        4.27847  -0.00254  -0.05968  -0.15237  -0.21199   4.06647
   R78        1.91795   0.00001   0.00004   0.00011   0.00016   1.91811
   R79        2.78938   0.00010   0.00020   0.00084   0.00104   2.79042
   R80        2.06890   0.00004  -0.00007   0.00015   0.00008   2.06898
   R81        2.06322  -0.00001  -0.00007  -0.00015  -0.00021   2.06300
   R82        2.07189  -0.00022   0.00004  -0.00120  -0.00116   2.07072
   R83        2.07205  -0.00001   0.00001  -0.00005  -0.00004   2.07201
   R84        2.06849   0.00002  -0.00006   0.00002  -0.00004   2.06844
   R85        2.06883  -0.00002  -0.00012  -0.00028  -0.00040   2.06843
    A1        1.92390  -0.00001   0.00008  -0.00007   0.00001   1.92392
    A2        1.93535   0.00002  -0.00006   0.00023   0.00017   1.93551
    A3        1.95301   0.00000  -0.00005  -0.00008  -0.00013   1.95288
    A4        1.88811  -0.00001  -0.00003  -0.00010  -0.00013   1.88798
    A5        1.87352   0.00000   0.00003   0.00004   0.00008   1.87360
    A6        1.88758  -0.00001   0.00002  -0.00002   0.00000   1.88758
    A7        1.98789   0.00014   0.00103   0.00287   0.00347   1.99137
    A8        1.90942  -0.00012  -0.00004  -0.00203  -0.00202   1.90740
    A9        1.90594   0.00005  -0.00055   0.00083   0.00047   1.90641
   A10        1.87981  -0.00004  -0.00027  -0.00159  -0.00172   1.87809
   A11        1.91954  -0.00007  -0.00016   0.00000  -0.00003   1.91951
   A12        1.85655   0.00002  -0.00008  -0.00035  -0.00048   1.85607
   A13        2.30452  -0.00029   0.00028  -0.00132  -0.00121   2.30332
   A14        2.14741   0.00029   0.00034   0.00247   0.00290   2.15030
   A15        1.83125   0.00000  -0.00062  -0.00117  -0.00175   1.82950
   A16        1.91848   0.00017   0.00231   0.00448   0.00676   1.92524
   A17        2.24090  -0.00012  -0.00172  -0.00352  -0.00522   2.23567
   A18        2.12375  -0.00005  -0.00056  -0.00097  -0.00152   2.12223
   A19        1.89561   0.00005  -0.00030  -0.00026  -0.00063   1.89498
   A20        2.19113   0.00006   0.00003   0.00099   0.00106   2.19219
   A21        2.19639  -0.00011   0.00029  -0.00075  -0.00043   2.19596
   A22        1.92526   0.00003   0.00230   0.00390   0.00610   1.93135
   A23        2.16022  -0.00006  -0.00169  -0.00323  -0.00487   2.15535
   A24        2.19769   0.00003  -0.00062  -0.00063  -0.00121   2.19648
   A25        1.85417  -0.00024  -0.00369  -0.00690  -0.01048   1.84369
   A26        2.21946  -0.00010   0.00074   0.00099   0.00135   2.22081
   A27        2.20895   0.00035   0.00286   0.00578   0.00890   2.21785
   A28        1.93540   0.00002  -0.00003   0.00032   0.00027   1.93567
   A29        1.93457   0.00001   0.00000   0.00017   0.00017   1.93474
   A30        1.93438   0.00000   0.00005  -0.00010  -0.00004   1.93434
   A31        1.88927   0.00001  -0.00006   0.00033   0.00028   1.88955
   A32        1.88572  -0.00002   0.00004  -0.00031  -0.00027   1.88546
   A33        1.88263  -0.00002   0.00001  -0.00043  -0.00043   1.88220
   A34        1.97069  -0.00029  -0.00014  -0.00121  -0.00095   1.96973
   A35        1.91279   0.00007   0.00011   0.00136   0.00130   1.91409
   A36        1.91122   0.00010  -0.00012  -0.00077  -0.00096   1.91026
   A37        1.90110   0.00008   0.00031   0.00099   0.00120   1.90230
   A38        1.89015   0.00009  -0.00024  -0.00058  -0.00094   1.88920
   A39        1.87539  -0.00004   0.00008   0.00026   0.00040   1.87579
   A40        1.94247  -0.00021  -0.00023  -0.00397  -0.00371   1.93876
   A41        1.94125  -0.00009   0.00011  -0.00091  -0.00092   1.94033
   A42        1.90371   0.00022  -0.00023   0.00254   0.00216   1.90587
   A43        1.90295   0.00011   0.00009  -0.00032  -0.00035   1.90261
   A44        1.88790   0.00003   0.00022   0.00247   0.00250   1.89040
   A45        1.88387  -0.00004   0.00005   0.00042   0.00054   1.88441
   A46        2.10405   0.00027   0.00011  -0.00018   0.00034   2.10439
   A47        2.04208  -0.00017   0.00051   0.00036   0.00132   2.04340
   A48        2.13643  -0.00010  -0.00065  -0.00073  -0.00234   2.13409
   A49        1.81866  -0.00013  -0.00063  -0.00247  -0.00436   1.81430
   A50        1.83451   0.00055  -0.00321   0.00985   0.00634   1.84085
   A51        1.93806   0.00001  -0.00005   0.00008   0.00003   1.93809
   A52        1.92247   0.00000   0.00002   0.00013   0.00016   1.92263
   A53        1.94211   0.00000  -0.00003  -0.00011  -0.00014   1.94196
   A54        1.88586   0.00000   0.00004   0.00011   0.00016   1.88601
   A55        1.89171  -0.00001  -0.00005  -0.00038  -0.00043   1.89128
   A56        1.88174   0.00000   0.00007   0.00016   0.00023   1.88197
   A57        1.97698   0.00034   0.00047   0.00186   0.00198   1.97896
   A58        1.90118  -0.00009  -0.00015  -0.00080  -0.00088   1.90029
   A59        1.90721  -0.00009  -0.00012   0.00018   0.00018   1.90739
   A60        1.90429  -0.00011   0.00003  -0.00056  -0.00042   1.90387
   A61        1.91290  -0.00012  -0.00001  -0.00034  -0.00024   1.91266
   A62        1.85745   0.00005  -0.00026  -0.00049  -0.00080   1.85665
   A63        2.32206   0.00033   0.00122   0.00235   0.00314   2.32519
   A64        2.13570  -0.00033  -0.00048  -0.00117  -0.00122   2.13448
   A65        1.82529  -0.00001  -0.00072  -0.00119  -0.00191   1.82338
   A66        1.92100  -0.00007   0.00277   0.00389   0.00676   1.92776
   A67        2.24416  -0.00001  -0.00196  -0.00334  -0.00535   2.23880
   A68        2.11741   0.00008  -0.00077  -0.00055  -0.00137   2.11604
   A69        1.90144   0.00015  -0.00055  -0.00004  -0.00066   1.90078
   A70        2.18853  -0.00002   0.00006   0.00034   0.00043   2.18896
   A71        2.19279  -0.00013   0.00051  -0.00036   0.00018   2.19298
   A72        1.92003   0.00002   0.00314   0.00408   0.00710   1.92713
   A73        2.18407  -0.00010  -0.00257  -0.00454  -0.00705   2.17702
   A74        2.17836   0.00007  -0.00055   0.00048  -0.00001   2.17835
   A75        1.85700  -0.00010  -0.00464  -0.00676  -0.01131   1.84569
   A76        2.20263   0.00025   0.00292   0.00261   0.00482   2.20745
   A77        2.19882  -0.00014   0.00229   0.00500   0.00788   2.20670
   A78        1.94196  -0.00002  -0.00007  -0.00041  -0.00048   1.94148
   A79        1.94048   0.00004   0.00005   0.00056   0.00060   1.94108
   A80        1.92539   0.00000   0.00003   0.00008   0.00011   1.92550
   A81        1.89014  -0.00002  -0.00005  -0.00036  -0.00041   1.88973
   A82        1.87710   0.00001   0.00004   0.00014   0.00018   1.87728
   A83        1.88661  -0.00001   0.00000  -0.00001  -0.00001   1.88660
   A84        1.95886  -0.00001  -0.00002  -0.00048  -0.00024   1.95862
   A85        1.90788   0.00002   0.00000   0.00033   0.00024   1.90812
   A86        1.90614   0.00001  -0.00016   0.00002  -0.00020   1.90593
   A87        1.91259  -0.00001   0.00029   0.00036   0.00057   1.91316
   A88        1.91964  -0.00001   0.00008  -0.00007  -0.00008   1.91957
   A89        1.85585   0.00000  -0.00020  -0.00013  -0.00030   1.85555
   A90        2.30310  -0.00004   0.00093   0.00067   0.00186   2.30496
   A91        2.15459  -0.00005  -0.00003   0.00009  -0.00013   2.15445
   A92        1.82548   0.00009  -0.00090  -0.00076  -0.00172   1.82376
   A93        1.92134  -0.00013   0.00341   0.00393   0.00735   1.92869
   A94        2.24700   0.00001  -0.00244  -0.00368  -0.00612   2.24088
   A95        2.11484   0.00012  -0.00097  -0.00025  -0.00122   2.11362
   A96        1.89909   0.00009  -0.00065  -0.00043  -0.00106   1.89803
   A97        2.19052   0.00003   0.00009   0.00077   0.00084   2.19136
   A98        2.19347  -0.00012   0.00057  -0.00033   0.00023   2.19370
   A99        1.91912  -0.00007   0.00353   0.00428   0.00789   1.92701
   A100       2.18618  -0.00011  -0.00297  -0.00557  -0.00858   2.17761
   A101       2.17762   0.00017  -0.00055   0.00134   0.00075   2.17837
   A102       1.85970   0.00002  -0.00539  -0.00702  -0.01247   1.84724
   A103       2.21510   0.00029   0.00301   0.00594   0.00910   2.22420
   A104       2.19425  -0.00031   0.00319   0.00319   0.00611   2.20036
   A105       1.75419  -0.00060  -0.00788  -0.00600  -0.01478   1.73941
   A106       2.12487  -0.00016   0.01292   0.01445   0.02551   2.15038
   A107       2.17946   0.00110   0.00491   0.02530   0.02978   2.20924
   A108       2.09470   0.00085  -0.00014   0.01369   0.01336   2.10806
   A109       2.13013   0.00050  -0.00084   0.00219   0.00125   2.13137
   A110       2.11419  -0.00038  -0.00038  -0.00323  -0.00357   2.11062
   A111       2.03865  -0.00011   0.00115   0.00106   0.00226   2.04091
   A112       2.30496   0.00043   0.00556   0.02300   0.02904   2.33399
   A113       2.14447   0.00055  -0.00096   0.00083  -0.00044   2.14403
   A114       2.07055  -0.00027   0.00025  -0.00081  -0.00048   2.07006
   A115       2.06801  -0.00028   0.00085   0.00015   0.00108   2.06910
   A116       1.97704  -0.00002  -0.00324  -0.00400  -0.00780   1.96924
   A117       1.90459   0.00027   0.00146   0.00245   0.00399   1.90858
   A118       1.90363  -0.00036   0.00133  -0.00088   0.00066   1.90429
   A119       1.81837  -0.00035  -0.00210  -0.00161  -0.00352   1.81485
   A120       1.95159   0.00045   0.00238   0.00355   0.00607   1.95766
   A121       1.90577   0.00003   0.00012   0.00065   0.00071   1.90648
   A122       2.09687  -0.00095  -0.00170  -0.00326  -0.00526   2.09160
   A123       2.03271   0.00064   0.00128   0.00455   0.00548   2.03820
   A124       2.15163   0.00032   0.00058   0.00138   0.00160   2.15322
   A125       2.07715   0.00221   0.00387   0.03927   0.04345   2.12060
   A126       2.06271  -0.00019  -0.00067  -0.00045  -0.00119   2.06152
   A127       2.16089   0.00041  -0.00003   0.00484   0.00474   2.16563
   A128       2.03912  -0.00018  -0.00005   0.00016   0.00005   2.03917
   A129       1.91436  -0.00010  -0.00007  -0.00129  -0.00135   1.91301
   A130       1.89546   0.00001   0.00050   0.00084   0.00134   1.89681
   A131       1.90365  -0.00020  -0.00098  -0.00373  -0.00472   1.89893
   A132       1.91104   0.00003   0.00004   0.00026   0.00029   1.91133
   A133       1.93052   0.00016   0.00034   0.00250   0.00283   1.93335
   A134       1.90843   0.00009   0.00017   0.00140   0.00157   1.91000
   A135       1.90433  -0.00005  -0.00011  -0.00082  -0.00093   1.90339
   A136       1.90385   0.00002  -0.00027  -0.00008  -0.00035   1.90350
   A137       1.97681   0.00000  -0.00009  -0.00007  -0.00015   1.97666
   A138       1.87638   0.00001  -0.00011  -0.00016  -0.00028   1.87611
   A139       1.89356   0.00002   0.00026   0.00045   0.00071   1.89427
   A140       1.90631   0.00000   0.00033   0.00067   0.00100   1.90731
   A141       1.70830  -0.00046  -0.00515  -0.02277  -0.02852   1.67977
   A142       1.55430  -0.00043  -0.00564  -0.02247  -0.02845   1.52585
   A143       1.68226   0.00004  -0.00105   0.00234   0.00079   1.68305
   A144       1.66263   0.00023  -0.00097   0.00013  -0.00079   1.66185
   A145       1.71906  -0.00041  -0.00467  -0.02611  -0.03123   1.68783
   A146       1.61293  -0.00083  -0.00065  -0.01893  -0.01997   1.59296
   A147       1.48859   0.00015   0.00221   0.00604   0.00855   1.49713
   A148       1.45427   0.00008   0.00400   0.00971   0.01354   1.46781
   A149       1.49393  -0.00018   0.00569   0.00680   0.01241   1.50634
   A150       1.58251   0.00045   0.00360   0.01628   0.01979   1.60230
   A151       1.43486   0.00156   0.00194   0.04583   0.04777   1.48263
   A152       1.43433   0.00003   0.00403   0.01474   0.01861   1.45295
   A153       3.13531   0.00078  -0.01404   0.09154   0.07731   3.21261
   A154       3.19688  -0.00031  -0.00294  -0.01674  -0.01998   3.17691
   A155       3.37093  -0.00024  -0.00612  -0.02265  -0.02931   3.34162
   A156       3.23656  -0.00039  -0.00669  -0.02012  -0.02766   3.20890
   A157       3.38480   0.00030  -0.00807  -0.01408  -0.02162   3.36318
   A158       3.01480  -0.00042  -0.00230  -0.01644  -0.01857   2.99624
   A159       3.07292   0.00071   0.00034   0.02481   0.02468   3.09760
   A160       3.34730  -0.00137  -0.00699  -0.05117  -0.05803   3.28927
    D1        3.11074  -0.00003   0.00014   0.00096   0.00107   3.11181
    D2        1.00625   0.00001  -0.00018   0.00254   0.00242   1.00866
    D3       -1.01916   0.00003   0.00025   0.00363   0.00386  -1.01530
    D4        1.02030  -0.00003   0.00016   0.00099   0.00112   1.02142
    D5       -1.08419   0.00001  -0.00016   0.00257   0.00246  -1.08172
    D6       -3.10960   0.00003   0.00027   0.00365   0.00391  -3.10569
    D7       -1.08888  -0.00003   0.00020   0.00092   0.00109  -1.08779
    D8        3.08981   0.00001  -0.00011   0.00250   0.00244   3.09225
    D9        1.06441   0.00002   0.00031   0.00358   0.00388   1.06828
   D10       -2.12745   0.00014  -0.00231   0.01250   0.01035  -2.11710
   D11        1.01734   0.00018  -0.00110   0.02283   0.02182   1.03916
   D12       -0.00646   0.00005  -0.00189   0.01064   0.00879   0.00233
   D13        3.13833   0.00009  -0.00067   0.02097   0.02026  -3.12459
   D14        2.00986   0.00001  -0.00221   0.00934   0.00725   2.01711
   D15       -1.12854   0.00005  -0.00100   0.01967   0.01872  -1.10982
   D16       -3.13422  -0.00015   0.00385  -0.00207   0.00155  -3.13267
   D17        0.01929  -0.00003   0.00132  -0.00101   0.00028   0.01956
   D18        0.00461  -0.00018   0.00279  -0.01103  -0.00838  -0.00377
   D19       -3.12507  -0.00007   0.00026  -0.00997  -0.00965  -3.13472
   D20        3.13543   0.00007  -0.00327  -0.00212  -0.00528   3.13015
   D21       -0.01716   0.00001  -0.00119  -0.00361  -0.00473  -0.02190
   D22       -0.00371   0.00010  -0.00233   0.00582   0.00354  -0.00017
   D23        3.12688   0.00004  -0.00026   0.00433   0.00409   3.13098
   D24       -0.00382   0.00020  -0.00222   0.01224   0.01013   0.00631
   D25        3.10215   0.00025  -0.00495   0.00851   0.00384   3.10598
   D26        3.12680   0.00009   0.00009   0.01124   0.01127   3.13808
   D27       -0.05042   0.00015  -0.00263   0.00751   0.00498  -0.04544
   D28        0.00147   0.00002   0.00104   0.00169   0.00277   0.00424
   D29       -3.13337  -0.00011   0.00263  -0.00463  -0.00204  -3.13541
   D30       -3.12908   0.00008  -0.00104   0.00317   0.00221  -3.12687
   D31        0.01926  -0.00005   0.00055  -0.00315  -0.00260   0.01666
   D32        0.00139  -0.00013   0.00070  -0.00840  -0.00777  -0.00638
   D33       -3.10485  -0.00017   0.00345  -0.00457  -0.00129  -3.10614
   D34        3.13606   0.00000  -0.00094  -0.00192  -0.00284   3.13322
   D35        0.02981  -0.00004   0.00181   0.00191   0.00365   0.03346
   D36        1.94525   0.00013  -0.00711   0.07558   0.06804   2.01328
   D37       -2.61974  -0.00035  -0.01265   0.04604   0.03354  -2.58621
   D38        0.31615   0.00102  -0.00567   0.09722   0.09157   0.40771
   D39       -1.12768  -0.00058  -0.00744   0.05077   0.04336  -1.08432
   D40       -1.23894   0.00017  -0.01049   0.07085   0.06002  -1.17892
   D41        0.47926  -0.00030  -0.01603   0.04131   0.02552   0.50478
   D42       -2.86804   0.00107  -0.00905   0.09249   0.08355  -2.78449
   D43        1.97132  -0.00053  -0.01082   0.04604   0.03534   2.00667
   D44        1.06274   0.00002  -0.00094  -0.00276  -0.00368   1.05906
   D45       -3.09785  -0.00002  -0.00055  -0.00134  -0.00186  -3.09972
   D46       -1.04476   0.00003  -0.00046  -0.00068  -0.00118  -1.04594
   D47       -1.03619  -0.00001  -0.00083  -0.00350  -0.00432  -1.04052
   D48        1.08640  -0.00004  -0.00044  -0.00208  -0.00251   1.08389
   D49        3.13949   0.00000  -0.00035  -0.00143  -0.00182   3.13767
   D50       -3.12610   0.00001  -0.00087  -0.00301  -0.00386  -3.12996
   D51       -1.00351  -0.00003  -0.00048  -0.00159  -0.00205  -1.00556
   D52        1.04959   0.00002  -0.00040  -0.00093  -0.00136   1.04822
   D53       -1.08309   0.00001   0.00098   0.01828   0.01915  -1.06395
   D54        1.04258  -0.00006   0.00102   0.01446   0.01548   1.05806
   D55        3.11847  -0.00003   0.00100   0.01604   0.01696   3.13543
   D56        3.07091   0.00005   0.00071   0.01665   0.01727   3.08818
   D57       -1.08660  -0.00003   0.00074   0.01283   0.01361  -1.07299
   D58        0.98929   0.00000   0.00072   0.01441   0.01508   1.00438
   D59        1.03637   0.00001   0.00058   0.01612   0.01667   1.05304
   D60       -3.12115  -0.00006   0.00061   0.01230   0.01300  -3.10814
   D61       -1.04525  -0.00003   0.00059   0.01388   0.01448  -1.03077
   D62       -0.86654  -0.00021   0.00237  -0.01490  -0.01259  -0.87914
   D63        2.23801  -0.00030   0.00157  -0.03101  -0.02927   2.20874
   D64       -3.01431  -0.00003   0.00233  -0.01089  -0.00874  -3.02305
   D65        0.09024  -0.00012   0.00153  -0.02700  -0.02541   0.06483
   D66        1.22448  -0.00005   0.00209  -0.01259  -0.01058   1.21390
   D67       -1.95416  -0.00014   0.00129  -0.02870  -0.02725  -1.98141
   D68        2.98525   0.00006  -0.00179   0.00495   0.00308   2.98833
   D69       -0.11725   0.00015  -0.00097   0.02192   0.02056  -0.09670
   D70       -2.99952   0.00048  -0.00265   0.06754   0.06492  -2.93460
   D71        0.10429   0.00039  -0.00345   0.05112   0.04800   0.15230
   D72        0.00040  -0.00056  -0.00213  -0.08883  -0.09155  -0.09115
   D73       -0.11219  -0.00036  -0.00308  -0.06254  -0.06554  -0.17774
   D74        2.26160  -0.00033   0.01367   0.00263   0.01765   2.27925
   D75       -1.04708   0.00000   0.00016   0.00103   0.00121  -1.04587
   D76        1.07551   0.00003   0.00040   0.00099   0.00136   1.07686
   D77        3.09811  -0.00001  -0.00006   0.00005   0.00002   3.09812
   D78       -3.13550  -0.00001   0.00012   0.00075   0.00089  -3.13462
   D79       -1.01292   0.00002   0.00037   0.00070   0.00104  -1.01188
   D80        1.00968  -0.00002  -0.00010  -0.00023  -0.00030   1.00938
   D81        1.06180  -0.00001   0.00004   0.00053   0.00059   1.06238
   D82       -3.09880   0.00002   0.00029   0.00048   0.00073  -3.09807
   D83       -1.07620  -0.00002  -0.00018  -0.00045  -0.00061  -1.07681
   D84       -0.08624   0.00000  -0.00041  -0.00551  -0.00596  -0.09220
   D85        3.03459   0.00001   0.00065  -0.00602  -0.00543   3.02916
   D86       -2.20708  -0.00004  -0.00055  -0.00533  -0.00585  -2.21294
   D87        0.91375  -0.00003   0.00051  -0.00584  -0.00533   0.90843
   D88        2.04859   0.00003  -0.00025  -0.00423  -0.00453   2.04407
   D89       -1.11375   0.00004   0.00082  -0.00475  -0.00400  -1.11775
   D90        3.11858   0.00003   0.00049  -0.00382  -0.00342   3.11517
   D91        0.01476  -0.00002  -0.00064  -0.00383  -0.00450   0.01026
   D92       -0.00489   0.00002  -0.00044  -0.00336  -0.00387  -0.00877
   D93       -3.10872  -0.00002  -0.00157  -0.00337  -0.00495  -3.11368
   D94       -3.11946  -0.00002  -0.00102   0.00352   0.00258  -3.11688
   D95       -0.00796  -0.00001  -0.00013   0.00134   0.00123  -0.00673
   D96        0.00646  -0.00001  -0.00019   0.00317   0.00303   0.00949
   D97        3.11796   0.00000   0.00070   0.00099   0.00168   3.11964
   D98        0.00154  -0.00003   0.00090   0.00233   0.00327   0.00481
   D99       -2.91319  -0.00005  -0.00178  -0.00202  -0.00378  -2.91697
   D100       3.10857   0.00001   0.00190   0.00226   0.00415   3.11272
   D101       0.19385  -0.00001  -0.00078  -0.00209  -0.00290   0.19094
   D102      -0.00585  -0.00001   0.00076  -0.00188  -0.00116  -0.00700
   D103       3.09638   0.00002   0.00133  -0.00127  -0.00003   3.09635
   D104      -3.11726  -0.00002  -0.00012   0.00029   0.00020  -3.11706
   D105      -0.01503   0.00001   0.00044   0.00090   0.00133  -0.01370
   D106       0.00266   0.00002  -0.00101  -0.00024  -0.00125   0.00141
   D107       2.91802   0.00011   0.00178   0.00369   0.00528   2.92331
   D108      -3.09973   0.00000  -0.00152  -0.00072  -0.00218  -3.10191
   D109      -0.18436   0.00008   0.00127   0.00322   0.00435  -0.18001
   D110      -0.48811  -0.00022  -0.01225  -0.05935  -0.07143  -0.55954
   D111      -2.06274   0.00034  -0.00503  -0.02938  -0.03495  -2.09769
   D112       1.20119  -0.00033  -0.01371  -0.06106  -0.07454   1.12665
   D113       2.78027   0.00019  -0.00995  -0.04291  -0.05287   2.72741
   D114       2.92340  -0.00026  -0.01462  -0.06301  -0.07745   2.84595
   D115       1.34877   0.00030  -0.00740  -0.03304  -0.04097   1.30780
   D116      -1.67049  -0.00037  -0.01608  -0.06472  -0.08055  -1.75104
   D117      -0.09140   0.00015  -0.01232  -0.04657  -0.05888  -0.15028
   D118      -1.05654   0.00001   0.00047   0.00213   0.00259  -1.05394
   D119       3.10084   0.00001   0.00012   0.00176   0.00186   3.10270
   D120       1.07702  -0.00001   0.00045   0.00173   0.00220   1.07921
   D121       1.05190   0.00000   0.00039   0.00177   0.00216   1.05406
   D122      -1.07391   0.00000   0.00004   0.00140   0.00142  -1.07249
   D123      -3.09773  -0.00001   0.00037   0.00137   0.00176  -3.09597
   D124      -3.13844   0.00001   0.00044   0.00217   0.00261  -3.13583
   D125       1.01893   0.00001   0.00009   0.00180   0.00187   1.02081
   D126      -1.00489   0.00000   0.00042   0.00177   0.00221  -1.00268
   D127       0.36955  -0.00003  -0.00030  -0.00465  -0.00492   0.36463
   D128      -2.76601  -0.00002  -0.00230  -0.00612  -0.00840  -2.77441
   D129       2.49267  -0.00001  -0.00011  -0.00430  -0.00438   2.48830
   D130      -0.64289  -0.00001  -0.00211  -0.00577  -0.00785  -0.65074
   D131      -1.75631  -0.00002  -0.00014  -0.00429  -0.00445  -1.76076
   D132       1.39131  -0.00002  -0.00214  -0.00576  -0.00793   1.38339
   D133      -3.12836  -0.00003  -0.00115  -0.00122  -0.00240  -3.13076
   D134       0.01239  -0.00003   0.00013  -0.00203  -0.00192   0.01048
   D135       0.00803  -0.00004   0.00058   0.00005   0.00060   0.00863
   D136      -3.13440  -0.00004   0.00186  -0.00076   0.00108  -3.13332
   D137       3.12986   0.00000   0.00184   0.00068   0.00251   3.13237
   D138       0.00332   0.00000   0.00078   0.00054   0.00133   0.00464
   D139      -0.00710   0.00001   0.00030  -0.00046  -0.00016  -0.00726
   D140      -3.13364   0.00001  -0.00076  -0.00060  -0.00135  -3.13499
   D141      -0.00603   0.00005  -0.00123   0.00041  -0.00076  -0.00680
   D142       2.96275   0.00006   0.00379   0.01323   0.01696   2.97972
   D143       3.13632   0.00005  -0.00239   0.00115  -0.00120   3.13512
   D144      -0.17808   0.00007   0.00262   0.01397   0.01653  -0.16155
   D145       0.00368   0.00003  -0.00108   0.00075  -0.00030   0.00338
   D146      -3.11430  -0.00002  -0.00140  -0.00204  -0.00342  -3.11772
   D147       3.13019   0.00002  -0.00003   0.00090   0.00089   3.13108
   D148       0.01221  -0.00002  -0.00035  -0.00189  -0.00222   0.00998
   D149       0.00137  -0.00005   0.00139  -0.00071   0.00063   0.00200
   D150      -2.97007  -0.00013  -0.00354  -0.01370  -0.01720  -2.98727
   D151       3.11949  -0.00001   0.00167   0.00195   0.00359   3.12308
   D152       0.14805  -0.00010  -0.00326  -0.01104  -0.01424   0.13381
   D153      -1.45273   0.00024  -0.00860  -0.00313  -0.01203  -1.46476
   D154       0.25463  -0.00029  -0.01470  -0.02959  -0.04407   0.21056
   D155       1.72418  -0.00007  -0.01115  -0.01840  -0.02958   1.69459
   D156      -3.11693  -0.00002  -0.00797  -0.00487  -0.01288  -3.12981
   D157       1.48442   0.00030  -0.00347   0.01118   0.00751   1.49194
   D158      -3.09140  -0.00023  -0.00958  -0.01528  -0.02453  -3.11593
   D159      -1.62185  -0.00001  -0.00602  -0.00408  -0.01004  -1.63189
   D160      -0.17977   0.00004  -0.00284   0.00945   0.00666  -0.17310
   D161       0.10425   0.00009   0.00875   0.02406   0.03272   0.13697
   D162      -2.39150  -0.00075  -0.00366  -0.02585  -0.02854  -2.42005
   D163       1.73219  -0.00028   0.00061   0.02135   0.02157   1.75376
   D164       0.01814   0.00029   0.00594   0.04642   0.05262   0.07075
   D165      -1.47086   0.00013   0.00358   0.03986   0.04384  -1.42702
   D166      -2.90229   0.00011  -0.00004   0.02583   0.02565  -2.87664
   D167      -0.60370  -0.00052  -0.01136  -0.02810  -0.03981  -0.64351
   D168      -2.31775   0.00004  -0.00603  -0.00303  -0.00877  -2.32652
   D169       2.47643  -0.00012  -0.00839  -0.00958  -0.01754   2.45889
   D170       1.04500  -0.00014  -0.01201  -0.02362  -0.03574   1.00927
   D171       0.90225  -0.00069  -0.00017   0.00164   0.00101   0.90326
   D172      -2.26258  -0.00023  -0.00408   0.00268  -0.00186  -2.26444
   D173       0.07306   0.00049  -0.00426   0.00481   0.00024   0.07331
   D174      -3.08797   0.00074   0.00329   0.01560   0.01871  -3.06926
   D175      -3.04624   0.00005  -0.00050   0.00388   0.00308  -3.04316
   D176       0.07591   0.00030   0.00706   0.01467   0.02155   0.09746
   D177      -1.14757  -0.00023   0.00276  -0.00038   0.00238  -1.14519
   D178       0.89759  -0.00023   0.00240  -0.00109   0.00132   0.89891
   D179       3.02457  -0.00022   0.00257  -0.00033   0.00224   3.02681
   D180       1.97195   0.00022  -0.00098   0.00062  -0.00036   1.97159
   D181      -2.26607   0.00021  -0.00134  -0.00008  -0.00142  -2.26749
   D182      -0.13909   0.00023  -0.00117   0.00067  -0.00050  -0.13959
   D183       3.03817  -0.00055   0.00607  -0.03238  -0.02649   3.01168
   D184       1.30782  -0.00010   0.01151  -0.00416   0.00740   1.31522
   D185      -1.63291  -0.00142   0.00513  -0.05265  -0.04789  -1.68081
   D186      -0.20097   0.00010   0.00670  -0.00820  -0.00161  -0.20258
   D187      -1.42626   0.00084   0.01774   0.04921   0.06696  -1.35931
   D188       0.59071   0.00057   0.01416   0.04643   0.06056   0.65127
   D189       2.67133   0.00055   0.01595   0.04814   0.06418   2.73552
   D190       1.73474   0.00059   0.01020   0.03844   0.04851   1.78326
   D191      -2.53147   0.00031   0.00663   0.03566   0.04212  -2.48935
   D192      -0.45085   0.00029   0.00841   0.03738   0.04574  -0.40510
   D193       0.69670   0.00037  -0.00233  -0.00299  -0.00534   0.69135
   D194      -2.51027   0.00041   0.00025   0.04108   0.04134  -2.46893
   D195      -1.37088   0.00028  -0.00108  -0.00285  -0.00394  -1.37483
   D196       1.70533   0.00032   0.00150   0.04122   0.04274   1.74808
   D197       2.85625   0.00023  -0.00118  -0.00445  -0.00573   2.85052
   D198      -0.35072   0.00027   0.00140   0.03962   0.04096  -0.30977
   D199       1.00921  -0.00076   0.00344  -0.01632  -0.01277   0.99644
   D200      -2.06237  -0.00081   0.00066  -0.06362  -0.06280  -2.12517
   D201      -0.00060  -0.00014  -0.00109  -0.02912  -0.03034  -0.03094
   D202      -2.91898  -0.00037   0.00300  -0.05353  -0.05066  -2.96965
   D203       3.07336  -0.00016   0.00148   0.01628   0.01788   3.09124
   D204       0.15498  -0.00038   0.00556  -0.00813  -0.00244   0.15254
   D205       2.08238   0.00023  -0.00740   0.02001   0.01266   2.09504
   D206      -2.65371  -0.00024  -0.01247  -0.00199  -0.01476  -2.66847
   D207       0.41127   0.00010  -0.00662   0.01405   0.00793   0.41920
   D208      -1.19024  -0.00013  -0.00944   0.00602  -0.00367  -1.19392
   D209      -2.45173   0.00014  -0.00338   0.01611   0.01275  -2.43898
   D210      -0.36382   0.00012  -0.00307   0.01617   0.01311  -0.35071
   D211       1.71468   0.00013  -0.00314   0.01618   0.01306   1.72773
   D212       0.91030  -0.00008   0.00073  -0.00791  -0.00719   0.90312
   D213       2.99822  -0.00010   0.00104  -0.00785  -0.00682   2.99139
   D214      -1.20648  -0.00009   0.00097  -0.00784  -0.00688  -1.21335
         Item               Value     Threshold  Converged?
 Maximum Force            0.003284     0.000450     NO 
 RMS     Force            0.000356     0.000300     NO 
 Maximum Displacement     0.598054     0.001800     NO 
 RMS     Displacement     0.093523     0.001200     NO 
 Predicted change in Energy=-1.449745D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.838301   -2.513004   -3.690597
      2          6           0       -3.099350   -1.151321   -3.760054
      3          6           0       -1.890198   -1.062601   -2.869588
      4          6           0       -1.562003   -0.200159   -1.835078
      5          7           0       -0.789501   -1.927160   -2.979305
      6          6           0        0.141921   -1.570999   -2.036182
      7          7           0       -0.292350   -0.523632   -1.312110
      8          6           0       -5.136153   -0.954909   -0.288984
      9          6           0       -5.834087   -0.016617    0.720756
     10          6           0       -5.271054    1.425697    0.690093
     11          6           0       -3.787663    1.443871    1.050023
     12          8           0       -3.367220    0.851040    2.097572
     13          8           0       -2.960992    2.047439    0.191621
     14          6           0       -2.181824   -4.268526    2.875877
     15          6           0       -0.871664   -3.924840    3.615119
     16          6           0       -0.091997   -2.811941    2.964235
     17          6           0       -0.260508   -2.095620    1.789090
     18          7           0        1.058509   -2.258892    3.550573
     19          6           0        1.527105   -1.251203    2.745792
     20          7           0        0.749094   -1.120026    1.657635
     21          6           0        4.889873   -3.791469   -1.385686
     22          6           0        5.320332   -2.401061   -1.900865
     23          6           0        4.306648   -1.335748   -1.578875
     24          6           0        3.296110   -1.270327   -0.630054
     25          7           0        4.221033   -0.116532   -2.267667
     26          6           0        3.187599    0.619974   -1.736261
     27          7           0        2.599140   -0.053440   -0.735749
     28          1           0       -4.722737   -2.497870   -4.338222
     29          1           0       -4.167392   -2.727359   -2.667660
     30          1           0       -3.200708   -3.342753   -4.026021
     31          1           0       -3.786896   -0.351229   -3.465786
     32          1           0       -2.814062   -0.946499   -4.803176
     33          1           0       -2.149844    0.613008   -1.432754
     34          1           0       -0.703550   -2.690536   -3.637488
     35          1           0        1.086348   -2.075502   -1.912787
     36          1           0       -4.063695   -1.035634   -0.071752
     37          1           0       -5.252400   -0.580497   -1.316000
     38          1           0       -5.568245   -1.963861   -0.247690
     39          1           0       -6.912771    0.015851    0.511185
     40          1           0       -5.707497   -0.413164    1.735627
     41          1           0       -5.404440    1.881867   -0.297705
     42          1           0       -5.812008    2.040632    1.423498
     43          1           0       -2.849410   -3.399992    2.833516
     44          1           0       -2.708169   -5.076474    3.396162
     45          1           0       -1.983869   -4.602716    1.849689
     46          1           0       -1.111468   -3.638522    4.650280
     47          1           0       -0.243496   -4.826602    3.680045
     48          1           0       -1.043872   -2.191693    1.055217
     49          1           0        1.457814   -2.539687    4.437139
     50          1           0        2.376488   -0.628248    2.973498
     51          1           0        4.765744   -3.790466   -0.296040
     52          1           0        3.942733   -4.106996   -1.839348
     53          1           0        5.650963   -4.540614   -1.631037
     54          1           0        5.474151   -2.447609   -2.989022
     55          1           0        6.294275   -2.138203   -1.462044
     56          1           0        3.025323   -2.004589    0.111396
     57          1           0        4.814003    0.167647   -3.037208
     58          1           0        2.881074    1.592154   -2.087828
     59          8           0       -0.797145    1.303998    1.107984
     60          1           0       -1.220562    0.938577    1.918179
     61          1           0       -1.683819    1.692502    0.596562
     62          6           0        2.823748    2.567489    1.670842
     63          8           0        2.138657    1.499138    1.706625
     64          7           0        2.274662    3.770424    1.334690
     65          6           0        0.842916    3.946187    1.076539
     66          6           0        0.423167    3.449495   -0.313465
     67          8           0        0.929651    2.373463   -0.784634
     68          7           0       -0.495733    4.182909   -0.967223
     69          1           0        0.268526    3.316062    1.768020
     70          1           0        0.575823    4.995284    1.238245
     71          1           0        2.882584    4.577482    1.261060
     72          1           0       -0.877001    4.999255   -0.499804
     73          6           0       -1.167343    3.751747   -2.209588
     74          1           0       -1.258082    4.602670   -2.892529
     75          1           0       -0.566578    2.970187   -2.678675
     76          1           0       -2.154746    3.349876   -1.956072
     77          6           0        4.294817    2.562353    2.036660
     78          1           0        4.398532    2.313921    3.099557
     79          1           0        4.802691    1.779402    1.464696
     80          1           0        4.788959    3.521757    1.853776
     81         12           0        0.774262    0.502847    0.267631
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0982421      0.0737713      0.0670972
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4537.6918440056 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32576 LenP2D=  116836.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.39D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999880   -0.010567    0.008218   -0.007756 Ang=  -1.77 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30122589     A.U. after   12 cycles
            NFock= 12  Conv=0.82D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32576 LenP2D=  116836.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000086739   -0.000244004   -0.000210336
      3        6           0.000035684   -0.000624365    0.000524789
      4        6           0.000092557   -0.001714910   -0.002086045
      5        7          -0.000308150   -0.000607675   -0.000414765
      6        6           0.000568615   -0.000669060   -0.002326188
      7        7          -0.003374765    0.004184850    0.007612995
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000414749    0.000142914   -0.000019763
     10        6          -0.000205909   -0.000899571   -0.000094267
     11        6           0.001900486   -0.000276606    0.003828634
     12        8           0.000487046    0.000701647   -0.002901094
     13        8           0.001060220    0.001692245    0.002365315
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000087359   -0.000041194    0.000034850
     16        6           0.000114413   -0.000245171    0.000957635
     17        6          -0.001136882   -0.000802941    0.001757829
     18        7           0.000064248   -0.000216171   -0.000173307
     19        6           0.000702202   -0.001703309    0.001990300
     20        7           0.000435760    0.007058156   -0.006564067
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000171456    0.000030303   -0.000146741
     23        6          -0.000525226   -0.000412260   -0.000522318
     24        6          -0.000955714    0.000448337   -0.001840766
     25        7          -0.000148372   -0.000087445   -0.000134355
     26        6          -0.002534471   -0.001541310   -0.001755507
     27        7           0.007207636    0.002766447    0.004974660
     28        1           0.000022263   -0.000082128    0.000005944
     29        1           0.000053172   -0.000087788    0.000099687
     30        1           0.000060648    0.000013062   -0.000029923
     31        1          -0.000193691   -0.000070322   -0.000078810
     32        1           0.000065348    0.000090094   -0.000013651
     33        1          -0.000316144    0.000868092   -0.001026432
     34        1           0.000055221    0.000052874   -0.000106315
     35        1          -0.000329323   -0.000221031   -0.000304131
     36        1          -0.000068801   -0.000059780   -0.000075777
     37        1           0.000070839   -0.000171265    0.000220001
     38        1          -0.000135130    0.000130167   -0.000085816
     39        1           0.000026805    0.000002404    0.000052765
     40        1          -0.000088920    0.000157340   -0.000049078
     41        1           0.000138588   -0.000003457   -0.000114400
     42        1          -0.000169149    0.000213504    0.000005166
     43        1           0.000025109   -0.000013001    0.000046584
     44        1           0.000056606    0.000019331   -0.000009332
     45        1          -0.000010015    0.000007716    0.000040181
     46        1           0.000009047   -0.000089703    0.000013523
     47        1           0.000037516    0.000053221    0.000057151
     48        1           0.000211568   -0.000396472   -0.000252338
     49        1           0.000024378   -0.000136439   -0.000053886
     50        1          -0.000347318   -0.000004807    0.000067070
     51        1          -0.000000775    0.000010896   -0.000039305
     52        1          -0.000011714    0.000016468    0.000028047
     53        1          -0.000025597   -0.000006046   -0.000003892
     54        1          -0.000072307   -0.000020050   -0.000001978
     55        1          -0.000008660   -0.000031885   -0.000002503
     56        1          -0.000269223   -0.000269081    0.000308370
     57        1          -0.000096481   -0.000085233    0.000051591
     58        1          -0.000198685    0.000374466   -0.000058199
     59        8          -0.009464399   -0.001314149   -0.002078255
     60        1           0.000167763   -0.000053647   -0.000183791
     61        1           0.000014099   -0.003344335   -0.001704950
     62        6          -0.000356207    0.002691544   -0.001999886
     63        8           0.002038356   -0.002409026    0.000514757
     64        7          -0.000051888   -0.000370034    0.000594636
     65        6          -0.002200333    0.002231273   -0.000464148
     66        6           0.005429157   -0.001283474    0.003564101
     67        8          -0.003762735   -0.002642773    0.000162483
     68        7          -0.001144931   -0.000646033    0.000869457
     69        1           0.000520941   -0.000341331   -0.001140584
     70        1           0.000021810    0.000127209    0.000248464
     71        1          -0.000338292   -0.000162237   -0.000558342
     72        1          -0.000318265    0.000124958    0.000033428
     73        6           0.000302132    0.000482297   -0.001928600
     74        1          -0.000565665    0.000222660   -0.000210154
     75        1          -0.000123361    0.000162147   -0.000307546
     76        1          -0.000691491    0.000121132    0.000698386
     77        6           0.000337907    0.000056291    0.000205073
     78        1           0.000010179   -0.000138212   -0.000029023
     79        1           0.000054315   -0.000009681    0.000059307
     80        1           0.000208046   -0.000041790   -0.000080756
     81       12           0.007691619   -0.000857889    0.000345369
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009464399 RMS     0.001608853

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007197270 RMS     0.000932364
 Search for a local minimum.
 Step number   3 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3
 DE=  5.88D-04 DEPred=-1.45D-03 R=-4.06D-01
 Trust test=-4.06D-01 RLast= 5.34D-01 DXMaxT set to 1.95D-01
 ITU= -1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00273
     Eigenvalues ---    0.00333   0.00401   0.00480   0.00527   0.00532
     Eigenvalues ---    0.00687   0.00694   0.00724   0.00767   0.00841
     Eigenvalues ---    0.01067   0.01152   0.01216   0.01236   0.01300
     Eigenvalues ---    0.01356   0.01364   0.01366   0.01383   0.01433
     Eigenvalues ---    0.01482   0.01546   0.01615   0.01737   0.01817
     Eigenvalues ---    0.01829   0.01835   0.01893   0.01925   0.01942
     Eigenvalues ---    0.02051   0.02107   0.02121   0.02132   0.02267
     Eigenvalues ---    0.02273   0.02276   0.02297   0.02471   0.02597
     Eigenvalues ---    0.02794   0.02997   0.03346   0.03498   0.03557
     Eigenvalues ---    0.03875   0.03958   0.04109   0.04273   0.04382
     Eigenvalues ---    0.04770   0.05124   0.05271   0.05346   0.05381
     Eigenvalues ---    0.05382   0.05396   0.05398   0.05437   0.05445
     Eigenvalues ---    0.05471   0.05510   0.05513   0.05532   0.05654
     Eigenvalues ---    0.06644   0.06833   0.06900   0.07093   0.07253
     Eigenvalues ---    0.07484   0.07501   0.07535   0.07653   0.08269
     Eigenvalues ---    0.08949   0.09088   0.09314   0.09483   0.09625
     Eigenvalues ---    0.09633   0.09812   0.09997   0.10474   0.11022
     Eigenvalues ---    0.11197   0.11840   0.12320   0.12766   0.12887
     Eigenvalues ---    0.12970   0.13044   0.13918   0.14196   0.15311
     Eigenvalues ---    0.15497   0.15815   0.15979   0.15984   0.15989
     Eigenvalues ---    0.15993   0.15998   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16003   0.16081
     Eigenvalues ---    0.16774   0.17546   0.17831   0.20602   0.21271
     Eigenvalues ---    0.21523   0.21686   0.21804   0.22159   0.22221
     Eigenvalues ---    0.22425   0.22753   0.22830   0.22986   0.23456
     Eigenvalues ---    0.23490   0.24378   0.24630   0.24654   0.24870
     Eigenvalues ---    0.24987   0.24991   0.25192   0.27139   0.27245
     Eigenvalues ---    0.27679   0.28040   0.28101   0.28139   0.28207
     Eigenvalues ---    0.29443   0.30563   0.31418   0.31515   0.31692
     Eigenvalues ---    0.32654   0.33593   0.33625   0.33640   0.33681
     Eigenvalues ---    0.33692   0.33749   0.33758   0.33760   0.33803
     Eigenvalues ---    0.33858   0.33962   0.33972   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34117   0.34125   0.34164   0.34173   0.34174
     Eigenvalues ---    0.34214   0.34224   0.34259   0.34263   0.34283
     Eigenvalues ---    0.34600   0.34931   0.35049   0.35928   0.36282
     Eigenvalues ---    0.36306   0.36314   0.36321   0.36369   0.39172
     Eigenvalues ---    0.39494   0.39853   0.42440   0.42532   0.42692
     Eigenvalues ---    0.45073   0.45160   0.45236   0.45492   0.45593
     Eigenvalues ---    0.45600   0.45606   0.45699   0.48733   0.48781
     Eigenvalues ---    0.48876   0.48921   0.49289   0.54832   0.55053
     Eigenvalues ---    0.55145   0.55754   0.55849   0.70980   0.71520
     Eigenvalues ---    0.745501000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2    1
 RFO step:  Lambda=-1.01507107D-03.
 DidBck=T Rises=T RFO-DIIS coefs:    0.37807    1.09387   -0.47195
 Iteration  1 RMS(Cart)=  0.05571736 RMS(Int)=  0.00097970
 Iteration  2 RMS(Cart)=  0.00174365 RMS(Int)=  0.00008325
 Iteration  3 RMS(Cart)=  0.00000319 RMS(Int)=  0.00008323
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008323
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69436  -0.00043   0.00001   0.00000   0.00000  -7.69436
    Y1        4.79989  -0.00065   0.00000   0.00000   0.00000   4.79989
    Z1        6.72645  -0.00082  -0.00001   0.00000   0.00000   6.72645
    X8       -9.88379   0.00039  -0.00001   0.00000   0.00000  -9.88379
    Y8        1.69835   0.00037   0.00001   0.00000   0.00000   1.69835
    Z8        0.27726   0.00093   0.00000   0.00000   0.00000   0.27726
   X14       -4.28474  -0.00001   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00834   0.00018   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63736   0.00004   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522  -0.00011   0.00000   0.00000   0.00000   8.85522
   Y21        7.56514  -0.00010   0.00000   0.00000   0.00000   7.56514
   Z21        2.81229   0.00001   0.00000   0.00000   0.00000   2.81229
    R1        2.93063   0.00008  -0.00005   0.00013   0.00012   2.93075
    R2        2.07171  -0.00001  -0.00003   0.00000  -0.00009   2.07162
    R3        2.07065  -0.00012  -0.00013  -0.00002  -0.00010   2.07055
    R4        2.07657   0.00003   0.00005  -0.00002   0.00001   2.07658
    R5        2.84267   0.00006  -0.00023   0.00006  -0.00013   2.84254
    R6        2.06963   0.00019   0.00006   0.00014   0.00020   2.06983
    R7        2.07994  -0.00001  -0.00010   0.00005  -0.00005   2.07989
    R8        2.61966   0.00068   0.00096  -0.00074   0.00027   2.61993
    R9        2.65305   0.00014   0.00004   0.00078   0.00081   2.65387
   R10        2.66589  -0.00057  -0.00252   0.00037  -0.00212   2.66377
   R11        2.04288  -0.00012   0.00006  -0.00056  -0.00050   2.04238
   R12        2.59373  -0.00042   0.00077  -0.00087  -0.00010   2.59364
   R13        1.91165  -0.00003   0.00005  -0.00008  -0.00003   1.91162
   R14        2.54226  -0.00305  -0.00283  -0.00090  -0.00373   2.53853
   R15        2.03678  -0.00036  -0.00021  -0.00034  -0.00055   2.03624
   R16        4.09112   0.00416   0.01758   0.01258   0.03022   4.12133
   R17        2.91966  -0.00109  -0.00068  -0.00034  -0.00101   2.91865
   R18        2.07343  -0.00006   0.00019  -0.00024  -0.00010   2.07333
   R19        2.07737   0.00025   0.00016   0.00010   0.00027   2.07764
   R20        2.07560   0.00018   0.00010   0.00007   0.00022   2.07582
   R21        2.92646  -0.00005  -0.00019  -0.00011  -0.00033   2.92613
   R22        2.07744  -0.00002   0.00002  -0.00008  -0.00006   2.07738
   R23        2.07288   0.00009   0.00003   0.00006   0.00009   2.07297
   R24        2.88475   0.00018   0.00032  -0.00021   0.00007   2.88482
   R25        2.07149  -0.00012  -0.00012  -0.00004  -0.00016   2.07134
   R26        2.07755  -0.00005  -0.00003  -0.00006  -0.00009   2.07746
   R27        2.40937   0.00287   0.00138   0.00086   0.00224   2.41161
   R28        2.52442  -0.00079  -0.00012  -0.00030  -0.00038   2.52404
   R29        4.07410  -0.00055  -0.00633   0.00256  -0.00384   4.07026
   R30        2.61925  -0.00210  -0.01301   0.00232  -0.01069   2.60856
   R31        2.91601  -0.00009  -0.00018  -0.00015  -0.00038   2.91563
   R32        2.07166   0.00000   0.00002   0.00000   0.00006   2.07171
   R33        2.07054  -0.00001  -0.00005   0.00001  -0.00007   2.07047
   R34        2.07348   0.00004   0.00006   0.00000   0.00008   2.07356
   R35        2.84721  -0.00026  -0.00023   0.00001  -0.00020   2.84701
   R36        2.07959   0.00001  -0.00008   0.00008   0.00000   2.07959
   R37        2.08040   0.00006  -0.00007   0.00011   0.00004   2.08044
   R38        2.62017  -0.00075   0.00049  -0.00079  -0.00023   2.61994
   R39        2.65459   0.00098   0.00016   0.00138   0.00152   2.65611
   R40        2.66469  -0.00160  -0.00296   0.00033  -0.00258   2.66211
   R41        2.03658  -0.00036  -0.00049  -0.00018  -0.00067   2.03591
   R42        2.59292   0.00001   0.00100  -0.00114  -0.00018   2.59274
   R43        1.91254   0.00002   0.00011  -0.00005   0.00005   1.91259
   R44        2.53997  -0.00226  -0.00257  -0.00073  -0.00330   2.53667
   R45        2.03650  -0.00029  -0.00013  -0.00034  -0.00047   2.03603
   R46        4.03821   0.00388   0.00730   0.01568   0.02302   4.06123
   R47        2.91774   0.00009   0.00016   0.00004   0.00020   2.91794
   R48        2.07245   0.00004   0.00005   0.00002   0.00005   2.07250
   R49        2.07219   0.00003   0.00006  -0.00001   0.00002   2.07222
   R50        2.07067  -0.00002  -0.00006   0.00001   0.00001   2.07068
   R51        2.84473  -0.00008   0.00006  -0.00054  -0.00053   2.84420
   R52        2.07862  -0.00001  -0.00004   0.00002  -0.00002   2.07860
   R53        2.07889   0.00000  -0.00007   0.00005  -0.00003   2.07886
   R54        2.62238  -0.00070   0.00035  -0.00137  -0.00108   2.62130
   R55        2.65118   0.00093   0.00030   0.00159   0.00189   2.65307
   R56        2.65757  -0.00158  -0.00318  -0.00021  -0.00344   2.65413
   R57        2.03724  -0.00033  -0.00045  -0.00017  -0.00062   2.03662
   R58        2.59988  -0.00009   0.00093  -0.00098  -0.00003   2.59985
   R59        1.91280   0.00001   0.00006  -0.00005   0.00002   1.91281
   R60        2.53589  -0.00286  -0.00294  -0.00100  -0.00393   2.53196
   R61        2.03766  -0.00030  -0.00047  -0.00005  -0.00052   2.03714
   R62        4.07340   0.00268  -0.01340   0.01949   0.00604   4.07944
   R63        1.86043  -0.00032  -0.00017  -0.00009  -0.00031   1.86011
   R64        2.06895  -0.00126   0.00172  -0.00295  -0.00123   2.06772
   R65        3.69216   0.00720   0.04862   0.00084   0.04943   3.74159
   R66        2.39929  -0.00184  -0.00117  -0.00043  -0.00165   2.39763
   R67        2.57831   0.00133   0.00194  -0.00047   0.00148   2.57979
   R68        2.86460   0.00056   0.00146   0.00001   0.00147   2.86607
   R69        4.19369   0.00140   0.12096  -0.06609   0.05481   4.24850
   R70        2.76923   0.00068  -0.00033   0.00070   0.00043   2.76966
   R71        1.91445  -0.00014  -0.00011  -0.00008  -0.00020   1.91425
   R72        2.89998   0.00097   0.00040   0.00163   0.00208   2.90206
   R73        2.07451   0.00029   0.00012  -0.00008   0.00004   2.07455
   R74        2.06845  -0.00016   0.00045  -0.00048  -0.00003   2.06842
   R75        2.41735  -0.00205  -0.00196   0.00037  -0.00158   2.41577
   R76        2.54214   0.00108   0.00291  -0.00059   0.00233   2.54446
   R77        4.06647   0.00110   0.10250  -0.04612   0.05639   4.12286
   R78        1.91811  -0.00001  -0.00008   0.00003  -0.00004   1.91807
   R79        2.79042  -0.00062  -0.00055  -0.00027  -0.00082   2.78960
   R80        2.06898  -0.00026  -0.00008  -0.00013  -0.00021   2.06877
   R81        2.06300  -0.00008   0.00010  -0.00013  -0.00003   2.06298
   R82        2.07072   0.00048   0.00074  -0.00031   0.00044   2.07116
   R83        2.07201   0.00000   0.00003  -0.00004  -0.00001   2.07200
   R84        2.06844   0.00005   0.00000   0.00012   0.00011   2.06856
   R85        2.06843   0.00012   0.00019   0.00004   0.00023   2.06866
    A1        1.92392  -0.00009   0.00003  -0.00032  -0.00028   1.92364
    A2        1.93551  -0.00008  -0.00013  -0.00004  -0.00021   1.93530
    A3        1.95288   0.00000   0.00006   0.00001   0.00006   1.95294
    A4        1.88798   0.00007   0.00007   0.00006   0.00013   1.88811
    A5        1.87360   0.00008  -0.00003   0.00027   0.00028   1.87389
    A6        1.88758   0.00004   0.00001   0.00005   0.00004   1.88762
    A7        1.99137   0.00007  -0.00165   0.00089  -0.00067   1.99070
    A8        1.90740   0.00040   0.00124   0.00050   0.00173   1.90913
    A9        1.90641  -0.00052  -0.00056  -0.00107  -0.00169   1.90472
   A10        1.87809   0.00005   0.00094   0.00069   0.00160   1.87969
   A11        1.91951  -0.00005  -0.00006  -0.00121  -0.00129   1.91822
   A12        1.85607   0.00007   0.00026   0.00020   0.00047   1.85654
   A13        2.30332   0.00175   0.00089   0.00044   0.00137   2.30469
   A14        2.15030  -0.00141  -0.00163  -0.00007  -0.00171   2.14859
   A15        1.82950  -0.00034   0.00078  -0.00037   0.00039   1.82989
   A16        1.92524  -0.00148  -0.00307  -0.00083  -0.00391   1.92132
   A17        2.23567   0.00100   0.00240   0.00063   0.00304   2.23872
   A18        2.12223   0.00048   0.00067   0.00019   0.00087   2.12309
   A19        1.89498   0.00049   0.00024   0.00107   0.00131   1.89629
   A20        2.19219  -0.00015  -0.00064   0.00035  -0.00029   2.19189
   A21        2.19596  -0.00034   0.00041  -0.00147  -0.00107   2.19490
   A22        1.93135  -0.00084  -0.00266  -0.00136  -0.00403   1.92733
   A23        2.15535   0.00069   0.00220   0.00089   0.00308   2.15844
   A24        2.19648   0.00014   0.00044   0.00047   0.00091   2.19739
   A25        1.84369   0.00217   0.00470   0.00156   0.00621   1.84989
   A26        2.22081  -0.00116  -0.00047  -0.00334  -0.00375   2.21706
   A27        2.21785  -0.00101  -0.00413   0.00204  -0.00214   2.21570
   A28        1.93567  -0.00014  -0.00018  -0.00019  -0.00035   1.93532
   A29        1.93474   0.00002  -0.00011   0.00020   0.00009   1.93483
   A30        1.93434  -0.00010   0.00005  -0.00029  -0.00027   1.93407
   A31        1.88955   0.00003  -0.00021   0.00024   0.00007   1.88962
   A32        1.88546   0.00010   0.00018  -0.00008   0.00011   1.88557
   A33        1.88220   0.00010   0.00027   0.00014   0.00038   1.88258
   A34        1.96973   0.00044   0.00053  -0.00088  -0.00045   1.96928
   A35        1.91409  -0.00005  -0.00075  -0.00012  -0.00082   1.91327
   A36        1.91026  -0.00029   0.00054   0.00023   0.00077   1.91104
   A37        1.90230  -0.00021  -0.00059  -0.00034  -0.00091   1.90139
   A38        1.88920   0.00004   0.00047   0.00108   0.00158   1.89078
   A39        1.87579   0.00005  -0.00021   0.00008  -0.00014   1.87565
   A40        1.93876   0.00038   0.00219  -0.00076   0.00130   1.94006
   A41        1.94033   0.00048   0.00063  -0.00056   0.00009   1.94042
   A42        1.90587  -0.00079  -0.00146   0.00057  -0.00085   1.90503
   A43        1.90261  -0.00038   0.00026  -0.00063  -0.00033   1.90227
   A44        1.89040   0.00020  -0.00144   0.00133  -0.00007   1.89034
   A45        1.88441   0.00009  -0.00031   0.00013  -0.00019   1.88422
   A46        2.10439  -0.00106  -0.00016  -0.00020  -0.00037   2.10402
   A47        2.04340   0.00027  -0.00057  -0.00090  -0.00149   2.04191
   A48        2.13409   0.00084   0.00114   0.00163   0.00268   2.13676
   A49        1.81430  -0.00089   0.00240  -0.00188   0.00025   1.81455
   A50        1.84085  -0.00152  -0.00552   0.00011  -0.00556   1.83529
   A51        1.93809   0.00001  -0.00004   0.00013   0.00009   1.93818
   A52        1.92263  -0.00007  -0.00009  -0.00008  -0.00013   1.92250
   A53        1.94196   0.00002   0.00007  -0.00003   0.00005   1.94201
   A54        1.88601   0.00005  -0.00008   0.00024   0.00016   1.88617
   A55        1.89128  -0.00002   0.00024  -0.00030  -0.00010   1.89119
   A56        1.88197   0.00001  -0.00011   0.00004  -0.00007   1.88191
   A57        1.97896  -0.00023  -0.00100   0.00157   0.00067   1.97962
   A58        1.90029   0.00007   0.00047  -0.00016   0.00029   1.90058
   A59        1.90739   0.00008  -0.00017  -0.00030  -0.00050   1.90689
   A60        1.90387   0.00002   0.00028  -0.00062  -0.00037   1.90350
   A61        1.91266   0.00008   0.00014  -0.00057  -0.00045   1.91221
   A62        1.85665   0.00001   0.00037  -0.00001   0.00036   1.85701
   A63        2.32519  -0.00039  -0.00135   0.00112  -0.00012   2.32507
   A64        2.13448   0.00015   0.00052  -0.00181  -0.00140   2.13308
   A65        1.82338   0.00024   0.00083   0.00065   0.00148   1.82486
   A66        1.92776  -0.00132  -0.00284  -0.00214  -0.00501   1.92275
   A67        2.23880   0.00090   0.00236   0.00119   0.00357   2.24237
   A68        2.11604   0.00042   0.00047   0.00099   0.00148   2.11752
   A69        1.90078  -0.00019   0.00014   0.00058   0.00073   1.90151
   A70        2.18896   0.00019  -0.00024   0.00036   0.00011   2.18907
   A71        2.19298   0.00000   0.00014  -0.00094  -0.00081   2.19217
   A72        1.92713  -0.00129  -0.00287  -0.00173  -0.00457   1.92256
   A73        2.17702   0.00075   0.00312   0.00026   0.00337   2.18039
   A74        2.17835   0.00053  -0.00027   0.00143   0.00115   2.17950
   A75        1.84569   0.00255   0.00475   0.00267   0.00740   1.85309
   A76        2.20745  -0.00211  -0.00156  -0.00097  -0.00234   2.20510
   A77        2.20670  -0.00049  -0.00378  -0.00134  -0.00528   2.20143
   A78        1.94148   0.00002   0.00027  -0.00016   0.00012   1.94160
   A79        1.94108  -0.00001  -0.00035   0.00031  -0.00002   1.94106
   A80        1.92550   0.00001  -0.00005   0.00004  -0.00004   1.92546
   A81        1.88973   0.00000   0.00023  -0.00017   0.00010   1.88983
   A82        1.87728  -0.00001  -0.00009   0.00004  -0.00007   1.87722
   A83        1.88660  -0.00001   0.00001  -0.00008  -0.00009   1.88651
   A84        1.95862   0.00025   0.00014  -0.00020  -0.00019   1.95844
   A85        1.90812  -0.00004  -0.00015   0.00027   0.00015   1.90827
   A86        1.90593  -0.00006   0.00005   0.00016   0.00025   1.90619
   A87        1.91316  -0.00011  -0.00021  -0.00020  -0.00038   1.91278
   A88        1.91957  -0.00009   0.00009  -0.00021  -0.00009   1.91948
   A89        1.85555   0.00005   0.00009   0.00021   0.00028   1.85583
   A90        2.30496  -0.00023  -0.00070  -0.00115  -0.00195   2.30302
   A91        2.15445   0.00011   0.00007   0.00021   0.00036   2.15481
   A92        1.82376   0.00012   0.00063   0.00094   0.00158   1.82534
   A93        1.92869  -0.00151  -0.00289  -0.00267  -0.00555   1.92314
   A94        2.24088   0.00101   0.00261   0.00138   0.00399   2.24486
   A95        2.11362   0.00050   0.00028   0.00128   0.00156   2.11518
   A96        1.89803  -0.00005   0.00034   0.00059   0.00091   1.89894
   A97        2.19136   0.00014  -0.00048   0.00053   0.00006   2.19142
   A98        2.19370  -0.00009   0.00014  -0.00115  -0.00100   2.19270
   A99        1.92701  -0.00139  -0.00317  -0.00252  -0.00572   1.92130
   A100       2.17761   0.00086   0.00387   0.00030   0.00419   2.18180
   A101       2.17837   0.00053  -0.00074   0.00220   0.00148   2.17985
   A102       1.84724   0.00283   0.00510   0.00366   0.00879   1.85603
   A103       2.22420  -0.00093  -0.00418   0.00000  -0.00429   2.21991
   A104       2.20036  -0.00191  -0.00223  -0.00297  -0.00508   2.19528
   A105       1.73941   0.00104   0.00532   0.00003   0.00555   1.74496
   A106       2.15038   0.00308  -0.00951   0.01543   0.00664   2.15702
   A107       2.20924  -0.00378  -0.01611   0.00392  -0.01210   2.19715
   A108       2.10806  -0.00152  -0.00838   0.00002  -0.00870   2.09936
   A109       2.13137  -0.00195  -0.00119  -0.00065  -0.00178   2.12959
   A110       2.11062   0.00115   0.00203  -0.00016   0.00183   2.11245
   A111       2.04091   0.00080  -0.00084   0.00097   0.00008   2.04100
   A112       2.33399   0.00116  -0.01532   0.01218  -0.00335   2.33064
   A113       2.14403  -0.00087  -0.00020   0.00010   0.00005   2.14407
   A114       2.07006   0.00066   0.00043   0.00043   0.00075   2.07081
   A115       2.06910   0.00022  -0.00026  -0.00054  -0.00090   2.06819
   A116       1.96924   0.00149   0.00326   0.00270   0.00633   1.97557
   A117       1.90858  -0.00162  -0.00176  -0.00236  -0.00420   1.90438
   A118       1.90429   0.00015   0.00024  -0.00252  -0.00242   1.90186
   A119       1.81485   0.00111   0.00116   0.00479   0.00585   1.82070
   A120       1.95766  -0.00119  -0.00260  -0.00174  -0.00445   1.95321
   A121       1.90648   0.00001  -0.00038  -0.00071  -0.00106   1.90542
   A122       2.09160  -0.00014   0.00244  -0.00032   0.00215   2.09376
   A123       2.03820   0.00040  -0.00278   0.00135  -0.00178   2.03641
   A124       2.15322  -0.00029  -0.00071  -0.00144  -0.00251   2.15072
   A125       2.12060  -0.00210  -0.02512   0.01957  -0.00553   2.11507
   A126       2.06152   0.00087   0.00041   0.00015   0.00056   2.06208
   A127       2.16563  -0.00126  -0.00297   0.00012  -0.00286   2.16277
   A128       2.03917   0.00021  -0.00006  -0.00116  -0.00122   2.03795
   A129       1.91301   0.00025   0.00081  -0.00020   0.00061   1.91362
   A130       1.89681  -0.00035  -0.00059  -0.00055  -0.00114   1.89567
   A131       1.89893   0.00113   0.00245   0.00079   0.00324   1.90217
   A132       1.91133   0.00020  -0.00016   0.00092   0.00076   1.91209
   A133       1.93335  -0.00082  -0.00159  -0.00078  -0.00237   1.93098
   A134       1.91000  -0.00040  -0.00089  -0.00018  -0.00108   1.90892
   A135       1.90339  -0.00004   0.00052  -0.00059  -0.00006   1.90333
   A136       1.90350   0.00001   0.00009   0.00027   0.00036   1.90386
   A137       1.97666   0.00024   0.00005   0.00057   0.00062   1.97728
   A138       1.87611   0.00005   0.00011   0.00019   0.00030   1.87641
   A139       1.89427  -0.00016  -0.00031  -0.00043  -0.00075   1.89352
   A140       1.90731  -0.00011  -0.00046  -0.00003  -0.00049   1.90682
   A141       1.67977   0.00005   0.01521  -0.01073   0.00469   1.68447
   A142       1.52585   0.00047   0.01492  -0.00816   0.00689   1.53274
   A143       1.68305  -0.00114  -0.00101  -0.00643  -0.00730   1.67575
   A144       1.66185  -0.00094   0.00001  -0.00354  -0.00355   1.65830
   A145       1.68783  -0.00035   0.01713  -0.01181   0.00548   1.69331
   A146       1.59296   0.00219   0.01210  -0.00313   0.00908   1.60204
   A147       1.49713   0.00040  -0.00423   0.00283  -0.00151   1.49563
   A148       1.46781  -0.00025  -0.00645   0.00353  -0.00286   1.46495
   A149       1.50634   0.00163  -0.00492   0.00475  -0.00010   1.50624
   A150       1.60230   0.00078  -0.01054   0.01265   0.00227   1.60457
   A151       1.48263  -0.00330  -0.02876   0.01413  -0.01463   1.46800
   A152       1.45295   0.00066  -0.00959   0.01049   0.00102   1.45396
   A153       3.21261  -0.00329  -0.05498  -0.02950  -0.08449   3.12812
   A154       3.17691   0.00045   0.01098  -0.00790   0.00319   3.18009
   A155       3.34162  -0.00088   0.01522  -0.01427   0.00115   3.34277
   A156       3.20890  -0.00067   0.01391  -0.01459  -0.00042   3.20849
   A157       3.36318  -0.00109   0.00948   0.00936   0.01887   3.38205
   A158       2.99624   0.00028   0.01042  -0.00577   0.00455   3.00078
   A159       3.09760  -0.00143  -0.01518   0.00820  -0.00684   3.09076
   A160       3.28927   0.00179   0.03265  -0.01755   0.01500   3.30427
    D1        3.11181   0.00027  -0.00060   0.00432   0.00372   3.11552
    D2        1.00866  -0.00014  -0.00159   0.00248   0.00085   1.00951
    D3       -1.01530  -0.00015  -0.00228   0.00256   0.00026  -1.01504
    D4        1.02142   0.00029  -0.00062   0.00449   0.00387   1.02529
    D5       -1.08172  -0.00012  -0.00161   0.00264   0.00100  -1.08072
    D6       -3.10569  -0.00013  -0.00230   0.00272   0.00042  -3.10527
    D7       -1.08779   0.00030  -0.00058   0.00445   0.00393  -1.08387
    D8        3.09225  -0.00011  -0.00157   0.00261   0.00106   3.09331
    D9        1.06828  -0.00012  -0.00226   0.00269   0.00047   1.06876
   D10       -2.11710  -0.00087  -0.00757  -0.00690  -0.01452  -2.13162
   D11        1.03916  -0.00097  -0.01411  -0.00737  -0.02151   1.01765
   D12        0.00233  -0.00028  -0.00639  -0.00519  -0.01160  -0.00927
   D13       -3.12459  -0.00038  -0.01293  -0.00567  -0.01859   3.14000
   D14        2.01711  -0.00020  -0.00560  -0.00521  -0.01083   2.00628
   D15       -1.10982  -0.00030  -0.01213  -0.00568  -0.01782  -1.12764
   D16       -3.13267   0.00078   0.00093   0.00373   0.00471  -3.12796
   D17        0.01956   0.00034   0.00048   0.00458   0.00506   0.02462
   D18       -0.00377   0.00085   0.00658   0.00414   0.01075   0.00698
   D19       -3.13472   0.00042   0.00613   0.00499   0.01110  -3.12362
   D20        3.13015  -0.00013   0.00168   0.00246   0.00411   3.13426
   D21       -0.02190  -0.00016   0.00236  -0.00241  -0.00006  -0.02196
   D22       -0.00017  -0.00023  -0.00335   0.00209  -0.00127  -0.00144
   D23        3.13098  -0.00025  -0.00267  -0.00278  -0.00545   3.12553
   D24        0.00631  -0.00115  -0.00739  -0.00885  -0.01629  -0.00998
   D25        3.10598  -0.00120  -0.00482  -0.00253  -0.00742   3.09856
   D26        3.13808  -0.00074  -0.00697  -0.00963  -0.01660   3.12148
   D27       -0.04544  -0.00079  -0.00439  -0.00331  -0.00772  -0.05316
   D28        0.00424  -0.00050  -0.00121  -0.00792  -0.00913  -0.00489
   D29       -3.13541   0.00016   0.00256  -0.00458  -0.00200  -3.13741
   D30       -3.12687  -0.00047  -0.00189  -0.00306  -0.00495  -3.13182
   D31        0.01666   0.00018   0.00189   0.00028   0.00218   0.01884
   D32       -0.00638   0.00099   0.00518   0.01015   0.01536   0.00898
   D33       -3.10614   0.00104   0.00250   0.00402   0.00654  -3.09960
   D34        3.13322   0.00031   0.00130   0.00671   0.00803   3.14125
   D35        0.03346   0.00037  -0.00138   0.00059  -0.00078   0.03268
   D36        2.01328  -0.00015  -0.04581  -0.01321  -0.05888   1.95440
   D37       -2.58621  -0.00045  -0.02708  -0.02561  -0.05275  -2.63896
   D38        0.40771  -0.00224  -0.05973  -0.00806  -0.06776   0.33996
   D39       -1.08432   0.00128  -0.03063  -0.02142  -0.05204  -1.13636
   D40       -1.17892  -0.00014  -0.04249  -0.00565  -0.04803  -1.22695
   D41        0.50478  -0.00044  -0.02376  -0.01804  -0.04190   0.46287
   D42       -2.78449  -0.00223  -0.05641  -0.00049  -0.05691  -2.84140
   D43        2.00667   0.00129  -0.02730  -0.01385  -0.04119   1.96547
   D44        1.05906   0.00008   0.00183   0.00517   0.00700   1.06606
   D45       -3.09972   0.00007   0.00089   0.00405   0.00495  -3.09477
   D46       -1.04594  -0.00006   0.00051   0.00421   0.00475  -1.04119
   D47       -1.04052   0.00012   0.00228   0.00486   0.00709  -1.03342
   D48        1.08389   0.00011   0.00134   0.00374   0.00504   1.08893
   D49        3.13767  -0.00002   0.00096   0.00390   0.00484  -3.14067
   D50       -3.12996   0.00005   0.00197   0.00475   0.00673  -3.12323
   D51       -1.00556   0.00004   0.00104   0.00363   0.00468  -1.00088
   D52        1.04822  -0.00009   0.00065   0.00379   0.00448   1.05270
   D53       -1.06395   0.00008  -0.01142   0.00243  -0.00895  -1.07289
   D54        1.05806   0.00020  -0.00913   0.00071  -0.00841   1.04965
   D55        3.13543   0.00010  -0.01006   0.00089  -0.00913   3.12630
   D56        3.08818   0.00000  -0.01039   0.00342  -0.00695   3.08123
   D57       -1.07299   0.00012  -0.00810   0.00170  -0.00641  -1.07941
   D58        1.00438   0.00003  -0.00903   0.00188  -0.00713   0.99724
   D59        1.05304   0.00003  -0.01008   0.00291  -0.00716   1.04588
   D60       -3.10814   0.00015  -0.00779   0.00119  -0.00662  -3.11476
   D61       -1.03077   0.00005  -0.00871   0.00137  -0.00734  -1.03811
   D62       -0.87914   0.00035   0.00900  -0.02364  -0.01461  -0.89375
   D63        2.20874   0.00134   0.01898  -0.01266   0.00624   2.21498
   D64       -3.02305  -0.00025   0.00658  -0.02200  -0.01536  -3.03841
   D65        0.06483   0.00073   0.01656  -0.01102   0.00549   0.07032
   D66        1.21390  -0.00027   0.00761  -0.02256  -0.01491   1.19899
   D67       -1.98141   0.00072   0.01758  -0.01158   0.00594  -1.97547
   D68        2.98833   0.00011  -0.00280  -0.00310  -0.00589   2.98244
   D69       -0.09670  -0.00090  -0.01326  -0.01459  -0.02776  -0.12445
   D70       -2.93460  -0.00221  -0.04168  -0.01629  -0.05797  -2.99257
   D71        0.15230  -0.00127  -0.03155  -0.00517  -0.03680   0.11550
   D72       -0.09115   0.00215   0.05589   0.02014   0.07608  -0.01507
   D73       -0.17774   0.00099   0.03925   0.00491   0.04418  -0.13356
   D74        2.27925   0.00345  -0.00426   0.02828   0.02340   2.30265
   D75       -1.04587   0.00004  -0.00067   0.00088   0.00023  -1.04564
   D76        1.07686  -0.00004  -0.00064   0.00102   0.00041   1.07727
   D77        3.09812   0.00005  -0.00004   0.00075   0.00072   3.09885
   D78       -3.13462   0.00002  -0.00049   0.00055   0.00006  -3.13456
   D79       -1.01188  -0.00007  -0.00046   0.00068   0.00024  -1.01164
   D80        1.00938   0.00002   0.00014   0.00042   0.00055   1.00993
   D81        1.06238   0.00003  -0.00034   0.00057   0.00020   1.06258
   D82       -3.09807  -0.00005  -0.00032   0.00071   0.00038  -3.09769
   D83       -1.07681   0.00004   0.00029   0.00044   0.00069  -1.07611
   D84       -0.09220   0.00004   0.00350   0.00122   0.00473  -0.08747
   D85        3.02916  -0.00013   0.00370  -0.00164   0.00207   3.03123
   D86       -2.21294   0.00009   0.00337   0.00082   0.00418  -2.20876
   D87        0.90843  -0.00007   0.00356  -0.00204   0.00152   0.90995
   D88        2.04407   0.00003   0.00269   0.00151   0.00421   2.04828
   D89       -1.11775  -0.00013   0.00289  -0.00135   0.00155  -1.11620
   D90        3.11517  -0.00005   0.00237   0.00086   0.00323   3.11840
   D91        0.01026   0.00007   0.00248  -0.00035   0.00214   0.01239
   D92       -0.00877   0.00009   0.00219   0.00338   0.00558  -0.00319
   D93       -3.11368   0.00022   0.00231   0.00218   0.00449  -3.10919
   D94       -3.11688   0.00010  -0.00211  -0.00028  -0.00241  -3.11929
   D95       -0.00673  -0.00002  -0.00082  -0.00043  -0.00126  -0.00800
   D96        0.00949  -0.00003  -0.00198  -0.00242  -0.00442   0.00507
   D97        3.11964  -0.00015  -0.00070  -0.00258  -0.00327   3.11636
   D98        0.00481  -0.00011  -0.00159  -0.00308  -0.00468   0.00013
   D99       -2.91697   0.00009   0.00147  -0.00465  -0.00317  -2.92014
   D100       3.11272  -0.00021  -0.00164  -0.00196  -0.00361   3.10911
   D101       0.19094  -0.00001   0.00142  -0.00353  -0.00210   0.18884
   D102      -0.00700  -0.00003   0.00109   0.00062   0.00172  -0.00529
   D103       3.09635  -0.00020   0.00067  -0.00054   0.00015   3.09651
   D104      -3.11706   0.00009  -0.00018   0.00074   0.00055  -3.11651
   D105      -0.01370  -0.00008  -0.00061  -0.00041  -0.00102  -0.01472
   D106       0.00141   0.00008   0.00028   0.00146   0.00175   0.00315
   D107       2.92331  -0.00038  -0.00241   0.00309   0.00072   2.92403
   D108      -3.10191   0.00025   0.00061   0.00264   0.00325  -3.09866
   D109      -0.18001  -0.00022  -0.00208   0.00428   0.00223  -0.17779
   D110      -0.55954   0.00034   0.03840  -0.02698   0.01136  -0.54818
   D111      -2.09769  -0.00010   0.01926  -0.01625   0.00324  -2.09445
   D112       1.12665  -0.00056   0.03962  -0.03418   0.00524   1.13189
   D113       2.72741   0.00007   0.02799  -0.02121   0.00681   2.73422
   D114       2.84595   0.00029   0.04098  -0.02935   0.01156   2.85751
   D115       1.30780  -0.00015   0.02184  -0.01862   0.00344   1.31124
   D116      -1.75104  -0.00061   0.04219  -0.03655   0.00544  -1.74560
   D117      -0.15028   0.00001   0.03056  -0.02358   0.00701  -0.14327
   D118      -1.05394  -0.00001  -0.00138   0.00133  -0.00008  -1.05402
   D119       3.10270   0.00000  -0.00110   0.00153   0.00042   3.10311
   D120       1.07921   0.00000  -0.00115   0.00105  -0.00015   1.07907
   D121       1.05406   0.00000  -0.00115   0.00123   0.00011   1.05417
   D122      -1.07249   0.00001  -0.00086   0.00143   0.00061  -1.07188
   D123      -3.09597   0.00001  -0.00091   0.00094   0.00004  -3.09593
   D124      -3.13583  -0.00001  -0.00140   0.00135  -0.00005  -3.13588
   D125       1.02081   0.00000  -0.00112   0.00155   0.00045   1.02126
   D126      -1.00268   0.00000  -0.00117   0.00106  -0.00011  -1.00279
   D127       0.36463  -0.00007   0.00292  -0.00523  -0.00231   0.36232
   D128      -2.77441   0.00001   0.00409  -0.00264   0.00146  -2.77295
   D129       2.48830  -0.00004   0.00267  -0.00516  -0.00251   2.48579
   D130      -0.65074   0.00004   0.00384  -0.00257   0.00126  -0.64948
   D131      -1.76076  -0.00009   0.00270  -0.00515  -0.00244  -1.76320
   D132       1.38339  -0.00001   0.00388  -0.00256   0.00133   1.38472
   D133      -3.13076  -0.00002   0.00092   0.00130   0.00225  -3.12851
   D134       0.01048  -0.00010   0.00126  -0.00250  -0.00124   0.00923
   D135       0.00863  -0.00009  -0.00009  -0.00093  -0.00100   0.00764
   D136      -3.13332  -0.00017   0.00024  -0.00473  -0.00449  -3.13781
   D137       3.13237  -0.00003  -0.00066  -0.00210  -0.00278   3.12959
   D138       0.00464   0.00003  -0.00044  -0.00024  -0.00070   0.00395
   D139      -0.00726   0.00003   0.00025  -0.00011   0.00012  -0.00714
   D140      -3.13499   0.00009   0.00046   0.00174   0.00220  -3.13279
   D141      -0.00680   0.00010  -0.00013   0.00161   0.00147  -0.00533
   D142       2.97972  -0.00009  -0.00869   0.00603  -0.00269   2.97703
   D143       3.13512   0.00017  -0.00043   0.00509   0.00466   3.13978
   D144      -0.16155  -0.00002  -0.00899   0.00950   0.00051  -0.16104
   D145       0.00338   0.00003  -0.00034   0.00114   0.00079   0.00417
   D146      -3.11772   0.00012   0.00144   0.00168   0.00313  -3.11459
   D147       3.13108  -0.00003  -0.00057  -0.00070  -0.00128   3.12980
   D148       0.00998   0.00006   0.00121  -0.00016   0.00105   0.01104
   D149       0.00200  -0.00007   0.00030  -0.00166  -0.00136   0.00064
   D150      -2.98727   0.00001   0.00896  -0.00632   0.00266  -2.98462
   D151       3.12308  -0.00017  -0.00141  -0.00223  -0.00365   3.11944
   D152       0.13381  -0.00008   0.00725  -0.00689   0.00037   0.13418
   D153      -1.46476  -0.00062   0.00325  -0.01301  -0.00965  -1.47441
   D154       0.21056  -0.00050   0.02018  -0.02436  -0.00427   0.20629
   D155       1.69459  -0.00009   0.01292  -0.01970  -0.00681   1.68779
   D156      -3.12981   0.00043   0.00409  -0.00978  -0.00562  -3.13543
   D157       1.49194  -0.00044  -0.00638  -0.00714  -0.01342   1.47851
   D158      -3.11593  -0.00032   0.01055  -0.01848  -0.00805  -3.12398
   D159      -1.63189   0.00009   0.00328  -0.01382  -0.01058  -1.64247
   D160      -0.17310   0.00062  -0.00554  -0.00390  -0.00940  -0.18250
   D161       0.13697   0.00020  -0.01604   0.00653  -0.00957   0.12740
   D162      -2.42005   0.00138   0.01595  -0.02043  -0.00486  -2.42491
   D163       1.75376   0.00107  -0.01312   0.00532  -0.00770   1.74606
   D164       0.07075   0.00080  -0.02980   0.01672  -0.01316   0.05759
   D165      -1.42702   0.00032  -0.02551   0.01372  -0.01199  -1.43901
   D166      -2.87664  -0.00013  -0.01597   0.00376  -0.01213  -2.88878
   D167      -0.64351  -0.00004   0.01917  -0.02954  -0.01023  -0.65374
   D168      -2.32652  -0.00031   0.00249  -0.01815  -0.01569  -2.34221
   D169       2.45889  -0.00079   0.00679  -0.02114  -0.01451   2.44437
   D170       1.00927  -0.00124   0.01632  -0.03111  -0.01466   0.99461
   D171       0.90326   0.00039  -0.00071  -0.00404  -0.00460   0.89867
   D172      -2.26444   0.00023  -0.00085   0.00333   0.00263  -2.26181
   D173       0.07331  -0.00015  -0.00225   0.00899   0.00687   0.08017
   D174      -3.06926  -0.00068  -0.01002   0.00182  -0.00816  -3.07741
   D175      -3.04316  -0.00001  -0.00216   0.00192  -0.00011  -3.04327
   D176       0.09746  -0.00053  -0.00993  -0.00525  -0.01513   0.08233
   D177      -1.14519   0.00004  -0.00012  -0.00511  -0.00524  -1.15043
   D178       0.89891   0.00009   0.00036  -0.00506  -0.00470   0.89420
   D179       3.02681   0.00012  -0.00013  -0.00452  -0.00465   3.02216
   D180       1.97159  -0.00015  -0.00026   0.00186   0.00161   1.97321
   D181      -2.26749  -0.00010   0.00023   0.00191   0.00214  -2.26535
   D182      -0.13959  -0.00007  -0.00026   0.00246   0.00220  -0.13739
   D183       3.01168   0.00032   0.01946  -0.01857   0.00096   3.01264
   D184       1.31522   0.00070   0.00106  -0.00602  -0.00500   1.31022
   D185      -1.68081   0.00247   0.03231  -0.02255   0.00986  -1.67095
   D186      -0.20258  -0.00092   0.00430  -0.00941  -0.00512  -0.20771
   D187      -1.35931  -0.00111  -0.03292   0.01072  -0.02225  -1.38156
   D188       0.65127   0.00011  -0.03070   0.01672  -0.01397   0.63730
   D189       2.73552  -0.00075  -0.03208   0.01295  -0.01918   2.71634
   D190       1.78326  -0.00058  -0.02516   0.01789  -0.00725   1.77601
   D191      -2.48935   0.00063  -0.02294   0.02389   0.00103  -2.48832
   D192      -0.40510  -0.00023  -0.02431   0.02012  -0.00418  -0.40928
   D193       0.69135   0.00012   0.00218   0.00699   0.00927   0.70062
   D194      -2.46893  -0.00180  -0.02559  -0.01701  -0.04256  -2.51149
   D195      -1.37483   0.00062   0.00192   0.00550   0.00743  -1.36740
   D196       1.74808  -0.00129  -0.02585  -0.01850  -0.04441   1.70367
   D197       2.85052   0.00054   0.00299   0.00437   0.00745   2.85796
   D198      -0.30977  -0.00137  -0.02478  -0.01962  -0.04438  -0.35415
   D199       0.99644   0.00006   0.00963  -0.02360  -0.01398   0.98247
   D200      -2.12517   0.00210   0.03939   0.00202   0.04138  -2.08379
   D201      -0.03094   0.00143   0.01833   0.01044   0.02877  -0.00217
   D202      -2.96965   0.00244   0.03298   0.01584   0.04882  -2.92082
   D203       3.09124  -0.00056  -0.01039  -0.01447  -0.02486   3.06638
   D204       0.15254   0.00045   0.00426  -0.00907  -0.00481   0.14773
   D205       2.09504  -0.00009  -0.01151   0.02292   0.01130   2.10635
   D206      -2.66847   0.00060   0.00305   0.01540   0.01847  -2.65000
   D207       0.41920   0.00126  -0.00819   0.02795   0.01953   0.43873
   D208      -1.19392   0.00013  -0.00236   0.01786   0.01554  -1.17837
   D209      -2.43898  -0.00056  -0.00959   0.00131  -0.00827  -2.44726
   D210      -0.35071  -0.00038  -0.00966   0.00198  -0.00768  -0.35838
   D211       1.72773  -0.00041  -0.00966   0.00190  -0.00776   1.71997
   D212       0.90312   0.00037   0.00483   0.00651   0.01133   0.91445
   D213       2.99139   0.00054   0.00475   0.00718   0.01193   3.00333
   D214      -1.21335   0.00051   0.00475   0.00710   0.01185  -1.20151
         Item               Value     Threshold  Converged?
 Maximum Force            0.007211     0.000450     NO 
 RMS     Force            0.000942     0.000300     NO 
 Maximum Displacement     0.342277     0.001800     NO 
 RMS     Displacement     0.055813     0.001200     NO 
 Predicted change in Energy=-1.589700D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.892154   -2.561365   -3.618079
      2          6           0       -3.211202   -1.168494   -3.656238
      3          6           0       -1.970800   -1.068966   -2.811167
      4          6           0       -1.626667   -0.230243   -1.762245
      5          7           0       -0.853053   -1.900477   -2.988572
      6          6           0        0.105258   -1.549327   -2.070929
      7          7           0       -0.325815   -0.529992   -1.309566
      8          6           0       -5.144861   -0.985114   -0.207918
      9          6           0       -5.830407    0.020680    0.742780
     10          6           0       -5.246446    1.450159    0.627652
     11          6           0       -3.766322    1.472396    1.000725
     12          8           0       -3.365657    0.955033    2.096357
     13          8           0       -2.926387    2.017112    0.116540
     14          6           0       -2.137785   -4.272333    2.934716
     15          6           0       -0.822106   -3.917526    3.658315
     16          6           0       -0.052479   -2.807198    2.991531
     17          6           0       -0.237076   -2.097758    1.814775
     18          7           0        1.103261   -2.248048    3.563540
     19          6           0        1.564451   -1.246342    2.747255
     20          7           0        0.773567   -1.127235    1.669191
     21          6           0        4.871079   -3.805774   -1.430548
     22          6           0        5.291713   -2.420036   -1.966327
     23          6           0        4.285575   -1.351612   -1.632503
     24          6           0        3.294435   -1.281056   -0.664620
     25          7           0        4.184741   -0.137877   -2.330889
     26          6           0        3.160981    0.602943   -1.786945
     27          7           0        2.598685   -0.065637   -0.771053
     28          1           0       -4.800457   -2.555933   -4.231862
     29          1           0       -4.173234   -2.830799   -2.593907
     30          1           0       -3.235228   -3.349578   -4.011407
     31          1           0       -3.916832   -0.409049   -3.302650
     32          1           0       -2.975262   -0.910776   -4.699932
     33          1           0       -2.220751    0.548355   -1.305147
     34          1           0       -0.774353   -2.643394   -3.670619
     35          1           0        1.065778   -2.031860   -1.995884
     36          1           0       -4.075436   -1.073083    0.020876
     37          1           0       -5.248177   -0.666750   -1.255171
     38          1           0       -5.596146   -1.982074   -0.112720
     39          1           0       -6.907773    0.056911    0.527302
     40          1           0       -5.713211   -0.317453    1.779734
     41          1           0       -5.364329    1.845466   -0.387867
     42          1           0       -5.786025    2.116631    1.315565
     43          1           0       -2.809155   -3.406730    2.891400
     44          1           0       -2.655813   -5.077907    3.466818
     45          1           0       -1.948435   -4.614453    1.909472
     46          1           0       -1.052735   -3.623706    4.693459
     47          1           0       -0.189954   -4.816479    3.723885
     48          1           0       -1.028719   -2.195032    1.090528
     49          1           0        1.511276   -2.521889    4.448343
     50          1           0        2.414684   -0.619650    2.959854
     51          1           0        4.769493   -3.795579   -0.338593
     52          1           0        3.914633   -4.124417   -1.861992
     53          1           0        5.626488   -4.557558   -1.685228
     54          1           0        5.422571   -2.475652   -3.057047
     55          1           0        6.274612   -2.153971   -1.550020
     56          1           0        3.034880   -2.008820    0.086708
     57          1           0        4.761084    0.139487   -3.115415
     58          1           0        2.842075    1.570182   -2.140282
     59          8           0       -0.788071    1.334794    1.117421
     60          1           0       -1.218415    0.982378    1.929525
     61          1           0       -1.663538    1.735493    0.597567
     62          6           0        2.887199    2.566785    1.637191
     63          8           0        2.197992    1.502953    1.692308
     64          7           0        2.337039    3.768727    1.296098
     65          6           0        0.901165    3.948390    1.063534
     66          6           0        0.448092    3.466848   -0.322551
     67          8           0        0.930469    2.389505   -0.813341
     68          7           0       -0.519756    4.183384   -0.924905
     69          1           0        0.341485    3.317613    1.766423
     70          1           0        0.641241    4.997465    1.236573
     71          1           0        2.944723    4.574916    1.213017
     72          1           0       -0.893031    4.990432   -0.435457
     73          6           0       -1.261102    3.727533   -2.117279
     74          1           0       -1.413102    4.569504   -2.800248
     75          1           0       -0.675674    2.953112   -2.616588
     76          1           0       -2.223060    3.308586   -1.800481
     77          6           0        4.365867    2.558854    1.974430
     78          1           0        4.489184    2.321919    3.037855
     79          1           0        4.859406    1.767542    1.401309
     80          1           0        4.861143    3.513835    1.771800
     81         12           0        0.787350    0.495750    0.260500
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0982607      0.0735891      0.0667735
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4534.5999020491 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32545 LenP2D=  116761.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999976    0.002384   -0.006410    0.001142 Ang=   0.79 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30287596     A.U. after   12 cycles
            NFock= 12  Conv=0.55D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32545 LenP2D=  116761.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000066089    0.000050815    0.000105441
      3        6           0.000024262    0.000239742   -0.000155598
      4        6           0.000503871   -0.000858774   -0.000221633
      5        7          -0.000408847    0.000499223    0.000162890
      6        6           0.000490733   -0.001340608   -0.000192198
      7        7          -0.001829116    0.002632504    0.001834832
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000057440    0.000073451    0.000076398
     10        6           0.000070179    0.000008809    0.000211459
     11        6           0.000079976   -0.001132918   -0.000105776
     12        8           0.000079968    0.000273677   -0.000075783
     13        8          -0.000195399   -0.000368203   -0.000074784
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000026217   -0.000009793   -0.000112844
     16        6          -0.000101182   -0.000213165   -0.000084922
     17        6           0.000290342   -0.000513006    0.000655740
     18        7           0.000050091    0.000528256   -0.000464242
     19        6          -0.000251345   -0.000637964    0.001394771
     20        7          -0.000039424    0.002497627   -0.002389309
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000003859    0.000027382   -0.000012302
     23        6           0.000048863   -0.000238004    0.000277071
     24        6          -0.000487781   -0.000468593   -0.000627625
     25        7           0.000438906    0.000287218    0.000343987
     26        6          -0.001147797   -0.000183999   -0.001281966
     27        7           0.002195190    0.001358835    0.001540223
     28        1          -0.000012805   -0.000006842    0.000007014
     29        1          -0.000012295    0.000013518   -0.000006595
     30        1          -0.000011395    0.000004360    0.000000416
     31        1           0.000056107    0.000062076    0.000011297
     32        1           0.000001856   -0.000043102    0.000024427
     33        1           0.000199948   -0.000278336    0.000069756
     34        1          -0.000011433    0.000024457   -0.000033690
     35        1          -0.000072308   -0.000051422   -0.000050066
     36        1           0.000016249    0.000017435    0.000034044
     37        1          -0.000001164    0.000005132   -0.000092770
     38        1           0.000019695    0.000000478    0.000005928
     39        1          -0.000007406    0.000025985   -0.000030900
     40        1          -0.000025262   -0.000018509   -0.000016065
     41        1          -0.000028398    0.000084073    0.000013474
     42        1           0.000129902    0.000124723   -0.000065661
     43        1          -0.000030787    0.000016526    0.000029502
     44        1           0.000012542   -0.000000617   -0.000009836
     45        1          -0.000013124   -0.000009906    0.000001081
     46        1          -0.000006324    0.000002735   -0.000018659
     47        1           0.000019311    0.000012669    0.000015978
     48        1           0.000177479   -0.000147769    0.000023434
     49        1          -0.000050794    0.000072477   -0.000028159
     50        1          -0.000159837   -0.000028451    0.000022374
     51        1          -0.000002731    0.000001313   -0.000019574
     52        1          -0.000016459    0.000008165   -0.000007815
     53        1          -0.000014399   -0.000018145   -0.000002884
     54        1          -0.000003814    0.000036945   -0.000004107
     55        1           0.000022688    0.000003877    0.000031337
     56        1          -0.000202410   -0.000181318    0.000205657
     57        1           0.000051784    0.000058157    0.000019819
     58        1          -0.000053474    0.000120604   -0.000040211
     59        8          -0.004423352   -0.001029561   -0.001918818
     60        1           0.000482988    0.000123039   -0.000129867
     61        1           0.000962165    0.000545803    0.001057114
     62        6           0.000226570    0.001052883   -0.000493015
     63        8           0.000162801   -0.000411978    0.001123109
     64        7           0.000090068   -0.000178436    0.000205328
     65        6          -0.000307667    0.000424764    0.000341216
     66        6           0.000275165    0.001114933    0.000573206
     67        8          -0.001018763   -0.000877650   -0.000549452
     68        7          -0.000178894   -0.000510317   -0.000122494
     69        1          -0.000047334   -0.000021001   -0.000185264
     70        1          -0.000041771   -0.000101118    0.000081109
     71        1          -0.000120319   -0.000087275   -0.000321545
     72        1           0.000088676   -0.000220806    0.000120370
     73        6           0.000027734   -0.000057603   -0.000004290
     74        1          -0.000020611   -0.000006884    0.000000103
     75        1          -0.000158389    0.000075148   -0.000065327
     76        1          -0.000159130    0.000348499    0.000005993
     77        6           0.000025347    0.000018758   -0.000098382
     78        1           0.000050785   -0.000051886   -0.000052450
     79        1          -0.000057114   -0.000030434    0.000041818
     80        1           0.000024459   -0.000007725   -0.000015809
     81       12           0.004220017   -0.002527765   -0.000469126
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004423352 RMS     0.000665740

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003260162 RMS     0.000309302
 Search for a local minimum.
 Step number   4 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -1.65D-03 DEPred=-1.59D-03 R= 1.04D+00
 TightC=F SS=  1.41D+00  RLast= 2.81D-01 DXNew= 3.2719D-01 8.4173D-01
 Trust test= 1.04D+00 RLast= 2.81D-01 DXMaxT set to 3.27D-01
 ITU=  1 -1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00290
     Eigenvalues ---    0.00336   0.00392   0.00476   0.00527   0.00541
     Eigenvalues ---    0.00687   0.00694   0.00722   0.00768   0.00851
     Eigenvalues ---    0.01006   0.01147   0.01199   0.01268   0.01304
     Eigenvalues ---    0.01340   0.01365   0.01372   0.01401   0.01448
     Eigenvalues ---    0.01494   0.01541   0.01598   0.01676   0.01816
     Eigenvalues ---    0.01829   0.01836   0.01901   0.01926   0.01949
     Eigenvalues ---    0.02086   0.02119   0.02128   0.02208   0.02268
     Eigenvalues ---    0.02273   0.02279   0.02338   0.02510   0.02629
     Eigenvalues ---    0.02905   0.02996   0.03366   0.03512   0.03655
     Eigenvalues ---    0.03874   0.04016   0.04099   0.04278   0.04384
     Eigenvalues ---    0.04774   0.05195   0.05267   0.05347   0.05380
     Eigenvalues ---    0.05381   0.05395   0.05404   0.05434   0.05447
     Eigenvalues ---    0.05472   0.05510   0.05515   0.05533   0.05816
     Eigenvalues ---    0.06634   0.06822   0.06897   0.07039   0.07271
     Eigenvalues ---    0.07436   0.07481   0.07502   0.07651   0.08266
     Eigenvalues ---    0.08874   0.09092   0.09313   0.09486   0.09623
     Eigenvalues ---    0.09642   0.09767   0.09994   0.10430   0.10745
     Eigenvalues ---    0.11217   0.11852   0.12328   0.12610   0.12821
     Eigenvalues ---    0.12952   0.13046   0.13097   0.14036   0.15161
     Eigenvalues ---    0.15572   0.15770   0.15978   0.15985   0.15989
     Eigenvalues ---    0.15992   0.15996   0.15997   0.15998   0.15999
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16003   0.16050
     Eigenvalues ---    0.16880   0.17559   0.18020   0.20464   0.21186
     Eigenvalues ---    0.21494   0.21760   0.21848   0.22147   0.22191
     Eigenvalues ---    0.22425   0.22755   0.22848   0.23002   0.23450
     Eigenvalues ---    0.23485   0.24238   0.24434   0.24644   0.24818
     Eigenvalues ---    0.24956   0.24994   0.25037   0.27123   0.27228
     Eigenvalues ---    0.27677   0.28028   0.28094   0.28127   0.28203
     Eigenvalues ---    0.29447   0.30561   0.31417   0.31513   0.31692
     Eigenvalues ---    0.32615   0.33593   0.33625   0.33640   0.33681
     Eigenvalues ---    0.33692   0.33752   0.33759   0.33760   0.33803
     Eigenvalues ---    0.33858   0.33959   0.33972   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34107   0.34124   0.34164   0.34173   0.34174
     Eigenvalues ---    0.34216   0.34229   0.34259   0.34264   0.34284
     Eigenvalues ---    0.34600   0.34893   0.35069   0.35927   0.36281
     Eigenvalues ---    0.36305   0.36314   0.36318   0.36366   0.39145
     Eigenvalues ---    0.39464   0.39892   0.42410   0.42527   0.42648
     Eigenvalues ---    0.45059   0.45160   0.45236   0.45492   0.45593
     Eigenvalues ---    0.45606   0.45636   0.45699   0.48729   0.48792
     Eigenvalues ---    0.48897   0.48934   0.49364   0.54789   0.55012
     Eigenvalues ---    0.55132   0.55644   0.55817   0.71027   0.71455
     Eigenvalues ---    0.744541000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3    2    1
 RFO step:  Lambda=-1.41175997D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.75777    0.01700    0.55158   -0.32636
 Iteration  1 RMS(Cart)=  0.04135226 RMS(Int)=  0.00025854
 Iteration  2 RMS(Cart)=  0.00066182 RMS(Int)=  0.00002077
 Iteration  3 RMS(Cart)=  0.00000020 RMS(Int)=  0.00002077
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69436  -0.00003   0.00000   0.00000   0.00000  -7.69436
    Y1        4.79989   0.00004   0.00000   0.00000   0.00000   4.79989
    Z1        6.72645   0.00000   0.00000   0.00000   0.00000   6.72645
    X8       -9.88379  -0.00001   0.00000   0.00000   0.00000  -9.88379
    Y8        1.69835  -0.00010   0.00000   0.00000   0.00000   1.69835
    Z8        0.27726   0.00003   0.00000   0.00000   0.00000   0.27726
   X14       -4.28474  -0.00003   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00834   0.00011   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63736   0.00002   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522  -0.00002   0.00000   0.00000   0.00000   8.85522
   Y21        7.56514  -0.00003   0.00000   0.00000   0.00000   7.56514
   Z21        2.81229  -0.00003   0.00000   0.00000   0.00000   2.81229
    R1        2.93075  -0.00002  -0.00003  -0.00002  -0.00004   2.93071
    R2        2.07162   0.00001   0.00001   0.00001   0.00003   2.07165
    R3        2.07055   0.00001  -0.00002   0.00005   0.00002   2.07057
    R4        2.07658   0.00000   0.00001  -0.00003  -0.00001   2.07657
    R5        2.84254  -0.00002   0.00000  -0.00016  -0.00017   2.84238
    R6        2.06983  -0.00008  -0.00003  -0.00011  -0.00013   2.06969
    R7        2.07989   0.00003  -0.00002   0.00013   0.00011   2.08000
    R8        2.61993   0.00035   0.00031  -0.00004   0.00027   2.62020
    R9        2.65387   0.00001  -0.00026   0.00060   0.00034   2.65421
   R10        2.66377  -0.00050  -0.00011  -0.00056  -0.00067   2.66310
   R11        2.04238   0.00007   0.00021  -0.00008   0.00012   2.04250
   R12        2.59364   0.00030   0.00029   0.00003   0.00031   2.59395
   R13        1.91162   0.00000   0.00002  -0.00006  -0.00003   1.91159
   R14        2.53853  -0.00089   0.00019  -0.00154  -0.00136   2.53717
   R15        2.03624  -0.00008   0.00009  -0.00037  -0.00028   2.03595
   R16        4.12133   0.00206  -0.00363   0.02087   0.01724   4.13857
   R17        2.91865   0.00005  -0.00001   0.00023   0.00020   2.91885
   R18        2.07333   0.00001   0.00009  -0.00016  -0.00007   2.07326
   R19        2.07764  -0.00009   0.00000  -0.00015  -0.00015   2.07749
   R20        2.07582  -0.00001  -0.00001   0.00006   0.00005   2.07587
   R21        2.92613   0.00021   0.00000   0.00077   0.00077   2.92690
   R22        2.07738   0.00000   0.00003  -0.00004  -0.00001   2.07737
   R23        2.07297   0.00001  -0.00001   0.00006   0.00005   2.07302
   R24        2.88482  -0.00010   0.00013  -0.00045  -0.00031   2.88450
   R25        2.07134  -0.00001   0.00000  -0.00005  -0.00005   2.07129
   R26        2.07746  -0.00010   0.00002  -0.00027  -0.00025   2.07721
   R27        2.41161   0.00027  -0.00004   0.00095   0.00089   2.41250
   R28        2.52404  -0.00009   0.00003  -0.00031  -0.00026   2.52378
   R29        4.07026  -0.00016   0.00012  -0.00063  -0.00054   4.06972
   R30        2.60856   0.00015  -0.00157   0.00261   0.00107   2.60963
   R31        2.91563  -0.00002   0.00000  -0.00008  -0.00007   2.91556
   R32        2.07171   0.00001  -0.00001   0.00003   0.00002   2.07173
   R33        2.07047   0.00000   0.00000  -0.00001   0.00001   2.07047
   R34        2.07356   0.00000   0.00000   0.00000  -0.00002   2.07354
   R35        2.84701  -0.00003   0.00000  -0.00043  -0.00043   2.84657
   R36        2.07959   0.00002  -0.00003   0.00010   0.00008   2.07967
   R37        2.08044   0.00002  -0.00003   0.00013   0.00010   2.08055
   R38        2.61994   0.00017   0.00030  -0.00059  -0.00031   2.61963
   R39        2.65611   0.00000  -0.00045   0.00097   0.00052   2.65663
   R40        2.66211  -0.00090  -0.00012  -0.00161  -0.00175   2.66036
   R41        2.03591  -0.00013   0.00004  -0.00033  -0.00029   2.03562
   R42        2.59274   0.00057   0.00035   0.00048   0.00084   2.59358
   R43        1.91259   0.00002   0.00002   0.00000   0.00002   1.91261
   R44        2.53667  -0.00110   0.00019  -0.00166  -0.00147   2.53521
   R45        2.03603  -0.00012   0.00010  -0.00045  -0.00035   2.03569
   R46        4.06123   0.00175  -0.00432   0.02050   0.01617   4.07740
   R47        2.91794   0.00003  -0.00001   0.00023   0.00022   2.91816
   R48        2.07250   0.00002   0.00000   0.00004   0.00004   2.07254
   R49        2.07222   0.00001   0.00001   0.00001   0.00002   2.07224
   R50        2.07068  -0.00002  -0.00002  -0.00001  -0.00003   2.07065
   R51        2.84420   0.00007   0.00018  -0.00023  -0.00004   2.84415
   R52        2.07860   0.00000  -0.00001   0.00001   0.00000   2.07860
   R53        2.07886   0.00001  -0.00001   0.00006   0.00004   2.07891
   R54        2.62130   0.00028   0.00045  -0.00052  -0.00007   2.62123
   R55        2.65307  -0.00006  -0.00051   0.00090   0.00039   2.65346
   R56        2.65413  -0.00090   0.00003  -0.00164  -0.00160   2.65253
   R57        2.03662  -0.00022   0.00004  -0.00053  -0.00049   2.03613
   R58        2.59985   0.00061   0.00034   0.00062   0.00096   2.60081
   R59        1.91281   0.00003   0.00002   0.00002   0.00004   1.91285
   R60        2.53196  -0.00117   0.00026  -0.00187  -0.00161   2.53035
   R61        2.03714  -0.00011   0.00000  -0.00023  -0.00023   2.03691
   R62        4.07944   0.00115  -0.00564   0.02189   0.01625   4.09570
   R63        1.86011  -0.00024  -0.00007  -0.00071  -0.00079   1.85932
   R64        2.06772  -0.00028   0.00061  -0.00322  -0.00259   2.06513
   R65        3.74159   0.00326  -0.00023   0.01088   0.01066   3.75225
   R66        2.39763  -0.00068   0.00008  -0.00087  -0.00080   2.39683
   R67        2.57979   0.00055   0.00017   0.00048   0.00061   2.58040
   R68        2.86607   0.00007   0.00002  -0.00003  -0.00001   2.86606
   R69        4.24850  -0.00060   0.02085  -0.06417  -0.04332   4.20518
   R70        2.76966   0.00052  -0.00021   0.00181   0.00158   2.77123
   R71        1.91425  -0.00004   0.00002  -0.00010  -0.00008   1.91417
   R72        2.90206   0.00000  -0.00049   0.00098   0.00049   2.90255
   R73        2.07455   0.00013   0.00008   0.00037   0.00045   2.07500
   R74        2.06842   0.00009   0.00014  -0.00012   0.00002   2.06843
   R75        2.41577  -0.00109  -0.00017  -0.00084  -0.00098   2.41479
   R76        2.54446   0.00046   0.00018  -0.00013   0.00005   2.54451
   R77        4.12286  -0.00037   0.01380  -0.04862  -0.03480   4.08807
   R78        1.91807   0.00009  -0.00001   0.00020   0.00019   1.91826
   R79        2.78960   0.00022   0.00003   0.00039   0.00042   2.79002
   R80        2.06877   0.00001   0.00001  -0.00009  -0.00008   2.06869
   R81        2.06298  -0.00006   0.00003  -0.00024  -0.00020   2.06277
   R82        2.07116   0.00026   0.00017   0.00049   0.00066   2.07182
   R83        2.07200   0.00005   0.00001   0.00009   0.00011   2.07211
   R84        2.06856  -0.00002  -0.00004   0.00000  -0.00004   2.06852
   R85        2.06866   0.00002  -0.00001   0.00004   0.00003   2.06869
    A1        1.92364  -0.00002   0.00009  -0.00030  -0.00021   1.92343
    A2        1.93530   0.00002  -0.00001   0.00005   0.00004   1.93534
    A3        1.95294   0.00002   0.00000   0.00009   0.00008   1.95303
    A4        1.88811  -0.00001  -0.00001  -0.00003  -0.00004   1.88807
    A5        1.87389   0.00000  -0.00007   0.00017   0.00010   1.87398
    A6        1.88762  -0.00001   0.00000   0.00002   0.00003   1.88764
    A7        1.99070   0.00007  -0.00027   0.00034   0.00005   1.99075
    A8        1.90913  -0.00002   0.00002  -0.00039  -0.00037   1.90876
    A9        1.90472   0.00000   0.00012   0.00025   0.00037   1.90509
   A10        1.87969  -0.00004  -0.00009  -0.00016  -0.00024   1.87945
   A11        1.91822  -0.00002   0.00027  -0.00019   0.00008   1.91830
   A12        1.85654   0.00000  -0.00003   0.00013   0.00010   1.85664
   A13        2.30469   0.00014   0.00004   0.00013   0.00018   2.30486
   A14        2.14859  -0.00019  -0.00012  -0.00034  -0.00046   2.14813
   A15        1.82989   0.00005   0.00009   0.00019   0.00027   1.83016
   A16        1.92132  -0.00032   0.00021  -0.00105  -0.00086   1.92046
   A17        2.23872   0.00032  -0.00014   0.00137   0.00123   2.23995
   A18        2.12309   0.00000  -0.00006  -0.00036  -0.00042   2.12268
   A19        1.89629  -0.00024  -0.00028  -0.00002  -0.00031   1.89598
   A20        2.19189   0.00013  -0.00016   0.00060   0.00044   2.19234
   A21        2.19490   0.00011   0.00045  -0.00055  -0.00009   2.19480
   A22        1.92733  -0.00002   0.00038  -0.00072  -0.00037   1.92696
   A23        2.15844   0.00006  -0.00022   0.00069   0.00045   2.15888
   A24        2.19739  -0.00004  -0.00016   0.00013  -0.00004   2.19734
   A25        1.84989   0.00053  -0.00040   0.00173   0.00131   1.85120
   A26        2.21706  -0.00055   0.00086  -0.00510  -0.00423   2.21284
   A27        2.21570   0.00001  -0.00051   0.00317   0.00264   2.21834
   A28        1.93532   0.00006   0.00001   0.00020   0.00022   1.93554
   A29        1.93483  -0.00005  -0.00006  -0.00020  -0.00026   1.93457
   A30        1.93407   0.00002   0.00009  -0.00004   0.00006   1.93413
   A31        1.88962  -0.00001  -0.00010   0.00003  -0.00007   1.88955
   A32        1.88557  -0.00003   0.00005  -0.00007  -0.00003   1.88554
   A33        1.88258   0.00001   0.00001   0.00008   0.00008   1.88266
   A34        1.96928   0.00016   0.00028   0.00045   0.00072   1.97001
   A35        1.91327  -0.00003  -0.00006   0.00036   0.00031   1.91358
   A36        1.91104  -0.00005  -0.00001  -0.00057  -0.00059   1.91045
   A37        1.90139  -0.00002   0.00006   0.00024   0.00029   1.90168
   A38        1.89078  -0.00007  -0.00025  -0.00010  -0.00035   1.89044
   A39        1.87565   0.00001  -0.00003  -0.00042  -0.00045   1.87519
   A40        1.94006  -0.00013   0.00044  -0.00170  -0.00125   1.93881
   A41        1.94042   0.00004   0.00022   0.00018   0.00040   1.94082
   A42        1.90503  -0.00003  -0.00036  -0.00029  -0.00066   1.90437
   A43        1.90227   0.00008   0.00019   0.00040   0.00059   1.90286
   A44        1.89034  -0.00001  -0.00047   0.00031  -0.00017   1.89017
   A45        1.88422   0.00005  -0.00006   0.00119   0.00114   1.88536
   A46        2.10402  -0.00035   0.00005  -0.00188  -0.00189   2.10213
   A47        2.04191   0.00017   0.00024  -0.00039  -0.00020   2.04171
   A48        2.13676   0.00017  -0.00034   0.00183   0.00147   2.13824
   A49        1.81455   0.00004   0.00071  -0.00013   0.00057   1.81511
   A50        1.83529  -0.00025  -0.00117  -0.00200  -0.00309   1.83220
   A51        1.93818   0.00007  -0.00004   0.00045   0.00040   1.93858
   A52        1.92250  -0.00004   0.00000  -0.00023  -0.00024   1.92226
   A53        1.94201   0.00001   0.00001   0.00001   0.00002   1.94204
   A54        1.88617  -0.00001  -0.00006   0.00013   0.00007   1.88624
   A55        1.89119  -0.00004   0.00010  -0.00039  -0.00027   1.89092
   A56        1.88191   0.00001  -0.00001   0.00002   0.00001   1.88192
   A57        1.97962  -0.00008  -0.00045  -0.00082  -0.00130   1.97832
   A58        1.90058  -0.00001   0.00008   0.00030   0.00040   1.90098
   A59        1.90689   0.00005   0.00004   0.00019   0.00023   1.90712
   A60        1.90350   0.00004   0.00019   0.00016   0.00036   1.90386
   A61        1.91221   0.00001   0.00016  -0.00010   0.00007   1.91228
   A62        1.85701  -0.00001   0.00000   0.00035   0.00034   1.85736
   A63        2.32507   0.00011  -0.00026  -0.00031  -0.00060   2.32447
   A64        2.13308  -0.00008   0.00045  -0.00027   0.00022   2.13330
   A65        1.82486  -0.00003  -0.00017   0.00057   0.00040   1.82526
   A66        1.92275  -0.00014   0.00063  -0.00118  -0.00054   1.92221
   A67        2.24237   0.00026  -0.00033   0.00149   0.00116   2.24353
   A68        2.11752  -0.00013  -0.00031  -0.00043  -0.00075   2.11676
   A69        1.90151  -0.00034  -0.00021  -0.00066  -0.00088   1.90063
   A70        2.18907   0.00008  -0.00011   0.00017   0.00007   2.18914
   A71        2.19217   0.00025   0.00033   0.00037   0.00070   2.19287
   A72        1.92256  -0.00008   0.00058  -0.00094  -0.00037   1.92218
   A73        2.18039   0.00009  -0.00010   0.00010   0.00000   2.18039
   A74        2.17950  -0.00002  -0.00046   0.00073   0.00027   2.17977
   A75        1.85309   0.00058  -0.00082   0.00219   0.00137   1.85446
   A76        2.20510  -0.00058   0.00048  -0.00384  -0.00342   2.20168
   A77        2.20143  -0.00002   0.00028   0.00151   0.00184   2.20326
   A78        1.94160   0.00000   0.00005  -0.00012  -0.00006   1.94154
   A79        1.94106   0.00002  -0.00011   0.00030   0.00019   1.94125
   A80        1.92546  -0.00001   0.00000  -0.00001  -0.00001   1.92544
   A81        1.88983  -0.00001   0.00005  -0.00016  -0.00011   1.88972
   A82        1.87722   0.00000  -0.00001   0.00002   0.00001   1.87723
   A83        1.88651   0.00000   0.00002  -0.00004  -0.00002   1.88648
   A84        1.95844  -0.00003   0.00009  -0.00078  -0.00069   1.95775
   A85        1.90827  -0.00001  -0.00009   0.00011   0.00002   1.90829
   A86        1.90619   0.00001  -0.00007   0.00023   0.00015   1.90634
   A87        1.91278   0.00002   0.00006   0.00017   0.00023   1.91301
   A88        1.91948   0.00002   0.00007   0.00026   0.00033   1.91980
   A89        1.85583  -0.00001  -0.00007   0.00006   0.00000   1.85583
   A90        2.30302  -0.00004   0.00037  -0.00150  -0.00113   2.30188
   A91        2.15481   0.00012  -0.00007   0.00096   0.00089   2.15571
   A92        1.82534  -0.00007  -0.00030   0.00052   0.00022   1.82556
   A93        1.92314  -0.00014   0.00085  -0.00137  -0.00052   1.92262
   A94        2.24486   0.00026  -0.00042   0.00153   0.00109   2.24596
   A95        2.11518  -0.00012  -0.00043  -0.00019  -0.00064   2.11454
   A96        1.89894  -0.00030  -0.00020  -0.00046  -0.00066   1.89828
   A97        2.19142   0.00008  -0.00017   0.00030   0.00012   2.19155
   A98        2.19270   0.00022   0.00039   0.00011   0.00049   2.19319
   A99        1.92130  -0.00009   0.00081  -0.00127  -0.00046   1.92083
   A100       2.18180   0.00010  -0.00009   0.00003  -0.00007   2.18173
   A101       2.17985  -0.00002  -0.00072   0.00117   0.00045   2.18029
   A102       1.85603   0.00060  -0.00115   0.00255   0.00140   1.85743
   A103       2.21991  -0.00013   0.00001  -0.00085  -0.00084   2.21906
   A104       2.19528  -0.00048   0.00094  -0.00173  -0.00079   2.19448
   A105       1.74496   0.00066  -0.00069   0.00360   0.00288   1.74784
   A106       2.15702   0.00017  -0.00296   0.01631   0.01336   2.17037
   A107       2.19715  -0.00078  -0.00211  -0.00263  -0.00481   2.19234
   A108       2.09936  -0.00041  -0.00095  -0.00158  -0.00251   2.09685
   A109       2.12959  -0.00079  -0.00014  -0.00219  -0.00233   2.12726
   A110       2.11245   0.00045   0.00023   0.00076   0.00100   2.11345
   A111       2.04100   0.00034  -0.00014   0.00146   0.00133   2.04233
   A112       2.33064   0.00056  -0.00384   0.01080   0.00698   2.33762
   A113       2.14407  -0.00016  -0.00024   0.00066   0.00039   2.14446
   A114       2.07081   0.00015   0.00001   0.00022   0.00023   2.07104
   A115       2.06819   0.00001   0.00026  -0.00098  -0.00072   2.06747
   A116       1.97557   0.00061  -0.00088   0.00354   0.00272   1.97829
   A117       1.90438  -0.00027   0.00062  -0.00186  -0.00126   1.90313
   A118       1.90186  -0.00006   0.00089  -0.00167  -0.00081   1.90106
   A119       1.82070  -0.00005  -0.00134   0.00270   0.00134   1.82204
   A120       1.95321  -0.00028   0.00052  -0.00168  -0.00117   1.95204
   A121       1.90542   0.00004   0.00014  -0.00103  -0.00089   1.90454
   A122       2.09376  -0.00023   0.00009  -0.00226  -0.00213   2.09163
   A123       2.03641  -0.00001  -0.00037   0.00088   0.00037   2.03678
   A124       2.15072   0.00023   0.00044  -0.00038  -0.00007   2.15064
   A125       2.11507  -0.00040  -0.00713   0.00934   0.00232   2.11738
   A126       2.06208   0.00027  -0.00009   0.00053   0.00041   2.06249
   A127       2.16277  -0.00041  -0.00039  -0.00192  -0.00233   2.16044
   A128       2.03795   0.00011   0.00027  -0.00091  -0.00067   2.03728
   A129       1.91362   0.00003   0.00013   0.00040   0.00054   1.91415
   A130       1.89567   0.00005   0.00014  -0.00022  -0.00008   1.89559
   A131       1.90217   0.00013  -0.00005   0.00088   0.00083   1.90300
   A132       1.91209   0.00002  -0.00024   0.00096   0.00072   1.91281
   A133       1.93098   0.00002   0.00005   0.00009   0.00014   1.93113
   A134       1.90892  -0.00024  -0.00004  -0.00213  -0.00217   1.90675
   A135       1.90333   0.00008   0.00019   0.00013   0.00032   1.90365
   A136       1.90386  -0.00010  -0.00010  -0.00042  -0.00052   1.90333
   A137       1.97728   0.00002  -0.00015   0.00038   0.00023   1.97751
   A138       1.87641   0.00004  -0.00005   0.00051   0.00046   1.87687
   A139       1.89352  -0.00006   0.00011  -0.00053  -0.00042   1.89310
   A140       1.90682   0.00001   0.00001  -0.00004  -0.00004   1.90679
   A141       1.68447   0.00000   0.00353  -0.01097  -0.00746   1.67700
   A142       1.53274  -0.00025   0.00282  -0.00787  -0.00502   1.52772
   A143       1.67575  -0.00017   0.00123  -0.00962  -0.00837   1.66738
   A144       1.65830  -0.00042   0.00071  -0.00658  -0.00587   1.65243
   A145       1.69331  -0.00016   0.00412  -0.00824  -0.00416   1.68916
   A146       1.60204   0.00023   0.00208  -0.00312  -0.00109   1.60095
   A147       1.49563   0.00021  -0.00081   0.00782   0.00702   1.50264
   A148       1.46495   0.00008  -0.00100   0.00544   0.00443   1.46938
   A149       1.50624   0.00082  -0.00084   0.01336   0.01251   1.51875
   A150       1.60457   0.00031  -0.00378   0.01298   0.00923   1.61380
   A151       1.46800  -0.00079  -0.00656   0.00278  -0.00383   1.46417
   A152       1.45396   0.00031  -0.00307   0.01037   0.00736   1.46133
   A153       3.12812   0.00081  -0.00172   0.01867   0.01689   3.14501
   A154       3.18009   0.00020   0.00273  -0.00315  -0.00044   3.17965
   A155       3.34277  -0.00042   0.00424  -0.01755  -0.01333   3.32943
   A156       3.20849  -0.00042   0.00406  -0.01749  -0.01339   3.19510
   A157       3.38205  -0.00005  -0.00245  -0.00468  -0.00718   3.37487
   A158       3.00078  -0.00015   0.00230  -0.00293  -0.00066   3.00012
   A159       3.09076  -0.00063  -0.00379  -0.00411  -0.00789   3.08288
   A160       3.30427   0.00003   0.00706  -0.01441  -0.00736   3.29691
    D1        3.11552  -0.00001  -0.00109   0.00159   0.00050   3.11602
    D2        1.00951   0.00000  -0.00081   0.00185   0.00104   1.01055
    D3       -1.01504   0.00001  -0.00085   0.00177   0.00092  -1.01412
    D4        1.02529   0.00000  -0.00113   0.00179   0.00066   1.02595
    D5       -1.08072   0.00000  -0.00085   0.00205   0.00120  -1.07952
    D6       -3.10527   0.00001  -0.00089   0.00197   0.00108  -3.10419
    D7       -1.08387  -0.00001  -0.00113   0.00167   0.00054  -1.08333
    D8        3.09331   0.00000  -0.00084   0.00193   0.00108   3.09439
    D9        1.06876   0.00000  -0.00088   0.00185   0.00096   1.06972
   D10       -2.13162  -0.00005   0.00040   0.00005   0.00046  -2.13116
   D11        1.01765   0.00004  -0.00008   0.00324   0.00316   1.02081
   D12       -0.00927  -0.00005   0.00019  -0.00034  -0.00015  -0.00941
   D13        3.14000   0.00004  -0.00029   0.00285   0.00255  -3.14063
   D14        2.00628  -0.00008   0.00024  -0.00037  -0.00013   2.00615
   D15       -1.12764   0.00001  -0.00024   0.00282   0.00257  -1.12507
   D16       -3.12796  -0.00002  -0.00018  -0.00350  -0.00368  -3.13164
   D17        0.02462  -0.00004  -0.00084   0.00154   0.00071   0.02533
   D18        0.00698  -0.00010   0.00023  -0.00626  -0.00603   0.00095
   D19       -3.12362  -0.00011  -0.00043  -0.00122  -0.00163  -3.12525
   D20        3.13426  -0.00018  -0.00092  -0.00373  -0.00463   3.12962
   D21       -0.02196  -0.00004   0.00068  -0.00177  -0.00108  -0.02304
   D22       -0.00144  -0.00011  -0.00128  -0.00129  -0.00256  -0.00400
   D23        3.12553   0.00003   0.00031   0.00068   0.00099   3.12652
   D24       -0.00998   0.00027   0.00091   0.01153   0.01245   0.00247
   D25        3.09856   0.00006  -0.00075   0.00545   0.00474   3.10331
   D26        3.12148   0.00029   0.00151   0.00690   0.00841   3.12989
   D27       -0.05316   0.00008  -0.00014   0.00082   0.00071  -0.05246
   D28       -0.00489   0.00029   0.00194   0.00877   0.01071   0.00582
   D29       -3.13741   0.00006   0.00184  -0.00181   0.00002  -3.13739
   D30       -3.13182   0.00015   0.00035   0.00679   0.00714  -3.12468
   D31        0.01884  -0.00008   0.00025  -0.00380  -0.00355   0.01529
   D32        0.00898  -0.00034  -0.00173  -0.01229  -0.01403  -0.00505
   D33       -3.09960  -0.00012  -0.00012  -0.00601  -0.00612  -3.10572
   D34        3.14125  -0.00010  -0.00163  -0.00141  -0.00305   3.13821
   D35        0.03268   0.00012  -0.00002   0.00487   0.00486   0.03754
   D36        1.95440   0.00022  -0.00348   0.04210   0.03862   1.99302
   D37       -2.63896   0.00003   0.00092   0.03320   0.03411  -2.60485
   D38        0.33996   0.00001  -0.00614   0.04761   0.04147   0.38142
   D39       -1.13636   0.00085   0.00031   0.04621   0.04651  -1.08985
   D40       -1.22695  -0.00003  -0.00545   0.03471   0.02927  -1.19768
   D41        0.46287  -0.00021  -0.00105   0.02581   0.02476   0.48763
   D42       -2.84140  -0.00024  -0.00811   0.04023   0.03212  -2.80928
   D43        1.96547   0.00061  -0.00166   0.03882   0.03716   2.00263
   D44        1.06606  -0.00004  -0.00119   0.00067  -0.00052   1.06555
   D45       -3.09477   0.00002  -0.00096   0.00154   0.00057  -3.09420
   D46       -1.04119  -0.00002  -0.00104   0.00090  -0.00014  -1.04133
   D47       -1.03342  -0.00003  -0.00103   0.00063  -0.00040  -1.03383
   D48        1.08893   0.00003  -0.00081   0.00149   0.00068   1.08962
   D49       -3.14067  -0.00001  -0.00088   0.00085  -0.00003  -3.14070
   D50       -3.12323  -0.00002  -0.00106   0.00069  -0.00037  -3.12360
   D51       -1.00088   0.00004  -0.00084   0.00155   0.00072  -1.00016
   D52        1.05270   0.00000  -0.00091   0.00091   0.00000   1.05271
   D53       -1.07289   0.00000  -0.00181   0.01225   0.01044  -1.06246
   D54        1.04965   0.00004  -0.00111   0.01171   0.01061   1.06026
   D55        3.12630   0.00011  -0.00127   0.01310   0.01184   3.13814
   D56        3.08123  -0.00006  -0.00197   0.01132   0.00935   3.09058
   D57       -1.07941  -0.00002  -0.00126   0.01078   0.00952  -1.06989
   D58        0.99724   0.00005  -0.00142   0.01218   0.01075   1.00799
   D59        1.04588  -0.00002  -0.00182   0.01175   0.00992   1.05580
   D60       -3.11476   0.00002  -0.00112   0.01121   0.01009  -3.10467
   D61       -1.03811   0.00009  -0.00128   0.01260   0.01132  -1.02679
   D62       -0.89375   0.00024   0.00718   0.00719   0.01437  -0.87938
   D63        2.21498  -0.00004   0.00562  -0.00756  -0.00193   2.21304
   D64       -3.03841   0.00022   0.00648   0.00781   0.01429  -3.02412
   D65        0.07032  -0.00006   0.00491  -0.00694  -0.00202   0.06830
   D66        1.19899   0.00012   0.00670   0.00600   0.01270   1.21169
   D67       -1.97547  -0.00016   0.00514  -0.00875  -0.00360  -1.97908
   D68        2.98244  -0.00018   0.00012  -0.01268  -0.01253   2.96992
   D69       -0.12445   0.00012   0.00176   0.00294   0.00474  -0.11971
   D70       -2.99257   0.00056  -0.00148   0.02093   0.01946  -2.97311
   D71        0.11550   0.00026  -0.00307   0.00580   0.00272   0.11821
   D72       -0.01507  -0.00016   0.00147  -0.00364  -0.00219  -0.01726
   D73       -0.13356  -0.00004   0.00301  -0.00045   0.00254  -0.13102
   D74        2.30265   0.00055  -0.00500   0.03843   0.03337   2.33602
   D75       -1.04564   0.00000  -0.00027   0.00042   0.00014  -1.04551
   D76        1.07727  -0.00001  -0.00027   0.00029   0.00001   1.07728
   D77        3.09885   0.00001  -0.00020   0.00097   0.00077   3.09962
   D78       -3.13456   0.00000  -0.00017   0.00012  -0.00005  -3.13461
   D79       -1.01164  -0.00001  -0.00017  -0.00001  -0.00017  -1.01182
   D80        1.00993   0.00000  -0.00010   0.00068   0.00059   1.01052
   D81        1.06258   0.00001  -0.00017   0.00024   0.00008   1.06266
   D82       -3.09769   0.00000  -0.00016   0.00011  -0.00004  -3.09773
   D83       -1.07611   0.00001  -0.00009   0.00080   0.00072  -1.07540
   D84       -0.08747  -0.00005   0.00006  -0.00035  -0.00029  -0.08776
   D85        3.03123  -0.00004   0.00094  -0.00069   0.00026   3.03150
   D86       -2.20876  -0.00001   0.00012  -0.00030  -0.00018  -2.20894
   D87        0.90995  -0.00001   0.00100  -0.00064   0.00037   0.91032
   D88        2.04828  -0.00003  -0.00009  -0.00075  -0.00084   2.04744
   D89       -1.11620  -0.00002   0.00080  -0.00109  -0.00029  -1.11649
   D90        3.11840  -0.00014   0.00015  -0.00371  -0.00354   3.11486
   D91        0.01239   0.00000   0.00028   0.00036   0.00064   0.01303
   D92       -0.00319  -0.00015  -0.00063  -0.00340  -0.00403  -0.00721
   D93       -3.10919   0.00000  -0.00050   0.00066   0.00015  -3.10904
   D94       -3.11929   0.00013  -0.00034   0.00363   0.00328  -3.11601
   D95       -0.00800   0.00001  -0.00001  -0.00031  -0.00032  -0.00832
   D96        0.00507   0.00014   0.00032   0.00337   0.00369   0.00876
   D97        3.11636   0.00001   0.00065  -0.00057   0.00008   3.11644
   D98        0.00013   0.00010   0.00070   0.00220   0.00290   0.00303
   D99       -2.92014   0.00015   0.00101   0.00251   0.00351  -2.91663
   D100       3.10911  -0.00002   0.00059  -0.00147  -0.00088   3.10823
   D101       0.18884   0.00003   0.00090  -0.00117  -0.00027   0.18857
   D102      -0.00529  -0.00008   0.00010  -0.00215  -0.00205  -0.00733
   D103       3.09651  -0.00016   0.00042  -0.00517  -0.00475   3.09176
   D104      -3.11651   0.00004  -0.00022   0.00180   0.00158  -3.11493
   D105      -0.01472  -0.00003   0.00010  -0.00122  -0.00112  -0.01584
   D106       0.00315  -0.00001  -0.00049   0.00000  -0.00048   0.00267
   D107       2.92403  -0.00015  -0.00076  -0.00119  -0.00195   2.92207
   D108      -3.09866   0.00006  -0.00081   0.00303   0.00223  -3.09643
   D109      -0.17779  -0.00008  -0.00109   0.00185   0.00075  -0.17703
   D110      -0.54818  -0.00013   0.00917  -0.02057  -0.01139  -0.55957
   D111      -2.09445   0.00014   0.00537  -0.01036  -0.00498  -2.09943
   D112       1.13189  -0.00028   0.01086  -0.03112  -0.02026   1.11163
   D113       2.73422   0.00002   0.00687  -0.01764  -0.01073   2.72349
   D114       2.85751  -0.00012   0.00967  -0.02008  -0.01041   2.84711
   D115       1.31124   0.00015   0.00588  -0.00986  -0.00400   1.30725
   D116      -1.74560  -0.00027   0.01136  -0.03062  -0.01927  -1.76488
   D117      -0.14327   0.00003   0.00737  -0.01715  -0.00974  -0.15301
   D118      -1.05402  -0.00001  -0.00040   0.00001  -0.00039  -1.05441
   D119       3.10311  -0.00001  -0.00048   0.00024  -0.00024   3.10288
   D120       1.07907   0.00001  -0.00031  -0.00002  -0.00033   1.07874
   D121       1.05417  -0.00001  -0.00038  -0.00006  -0.00044   1.05373
   D122      -1.07188  -0.00001  -0.00045   0.00017  -0.00029  -1.07217
   D123      -3.09593   0.00001  -0.00028  -0.00010  -0.00038  -3.09631
   D124      -3.13588  -0.00001  -0.00043   0.00007  -0.00036  -3.13624
   D125       1.02126  -0.00001  -0.00050   0.00030  -0.00020   1.02105
   D126      -1.00279   0.00001  -0.00033   0.00004  -0.00029  -1.00308
   D127       0.36232  -0.00003   0.00157  -0.00724  -0.00568   0.35664
   D128      -2.77295   0.00001   0.00076  -0.00319  -0.00244  -2.77539
   D129       2.48579  -0.00005   0.00155  -0.00751  -0.00596   2.47983
   D130      -0.64948  -0.00001   0.00074  -0.00346  -0.00272  -0.65219
   D131      -1.76320  -0.00003   0.00155  -0.00719  -0.00564  -1.76884
   D132       1.38472   0.00000   0.00073  -0.00313  -0.00240   1.38232
   D133      -3.12851   0.00008  -0.00040   0.00573   0.00532  -3.12318
   D134       0.00923  -0.00008   0.00078  -0.00419  -0.00343   0.00581
   D135       0.00764   0.00005   0.00030   0.00224   0.00253   0.01017
   D136      -3.13781  -0.00012   0.00148  -0.00769  -0.00622   3.13916
   D137       3.12959  -0.00006   0.00073  -0.00500  -0.00426   3.12533
   D138       0.00395  -0.00002   0.00014  -0.00157  -0.00143   0.00251
   D139      -0.00714  -0.00003   0.00011  -0.00187  -0.00176  -0.00891
   D140      -3.13279   0.00001  -0.00049   0.00155   0.00107  -3.13172
   D141      -0.00533  -0.00005  -0.00060  -0.00179  -0.00238  -0.00771
   D142       2.97703  -0.00014  -0.00188  -0.00209  -0.00397   2.97306
   D143       3.13978   0.00010  -0.00167   0.00727   0.00559  -3.13781
   D144      -0.16104   0.00001  -0.00295   0.00697   0.00401  -0.15703
   D145       0.00417   0.00000  -0.00049   0.00084   0.00035   0.00452
   D146      -3.11459   0.00006  -0.00046   0.00442   0.00396  -3.11064
   D147       3.12980  -0.00004   0.00010  -0.00259  -0.00249   3.12731
   D148       0.01104   0.00003   0.00013   0.00099   0.00112   0.01215
   D149       0.00064   0.00003   0.00066   0.00056   0.00121   0.00186
   D150      -2.98462   0.00008   0.00203   0.00075   0.00278  -2.98183
   D151       3.11944  -0.00003   0.00064  -0.00303  -0.00240   3.11704
   D152       0.13418   0.00002   0.00201  -0.00284  -0.00083   0.13335
   D153      -1.47441  -0.00011   0.00212   0.00284   0.00496  -1.46945
   D154       0.20629  -0.00014   0.00596  -0.00895  -0.00303   0.20325
   D155       1.68779   0.00010   0.00452   0.00068   0.00514   1.69292
   D156      -3.13543   0.00033   0.00155   0.00949   0.01111  -3.12432
   D157       1.47851  -0.00012   0.00038   0.00287   0.00326   1.48178
   D158      -3.12398  -0.00015   0.00422  -0.00892  -0.00473  -3.12870
   D159      -1.64247   0.00009   0.00278   0.00071   0.00344  -1.63903
   D160      -0.18250   0.00032  -0.00019   0.00952   0.00941  -0.17309
   D161       0.12740  -0.00033  -0.00207  -0.00778  -0.00990   0.11750
   D162      -2.42491  -0.00012   0.00636  -0.02972  -0.02348  -2.44839
   D163       1.74606   0.00023  -0.00279   0.00426   0.00146   1.74752
   D164       0.05759   0.00021  -0.00664   0.01606   0.00944   0.06703
   D165      -1.43901  -0.00001  -0.00575   0.00796   0.00219  -1.43682
   D166      -2.88878  -0.00026  -0.00285  -0.00120  -0.00401  -2.89278
   D167      -0.65374  -0.00011   0.00758  -0.02814  -0.02058  -0.67432
   D168      -2.34221  -0.00013   0.00373  -0.01633  -0.01260  -2.35481
   D169       2.44437  -0.00035   0.00462  -0.02443  -0.01985   2.42452
   D170       0.99461  -0.00060   0.00752  -0.03359  -0.02605   0.96856
   D171       0.89867  -0.00005   0.00083  -0.00927  -0.00841   0.89026
   D172      -2.26181  -0.00013  -0.00161  -0.00702  -0.00859  -2.27040
   D173       0.08017  -0.00006  -0.00317   0.00227  -0.00088   0.07929
   D174      -3.07741  -0.00020  -0.00112  -0.00570  -0.00681  -3.08423
   D175      -3.04327   0.00002  -0.00084   0.00011  -0.00070  -3.04398
   D176       0.08233  -0.00012   0.00121  -0.00786  -0.00663   0.07569
   D177      -1.15043   0.00003   0.00167  -0.00245  -0.00078  -1.15121
   D178       0.89420   0.00007   0.00166  -0.00201  -0.00035   0.89385
   D179       3.02216   0.00003   0.00150  -0.00212  -0.00062   3.02154
   D180       1.97321  -0.00006  -0.00064  -0.00035  -0.00099   1.97221
   D181      -2.26535  -0.00002  -0.00065   0.00009  -0.00056  -2.26591
   D182      -0.13739  -0.00006  -0.00082  -0.00001  -0.00083  -0.13822
   D183       3.01264   0.00024   0.00780   0.00653   0.01432   3.02696
   D184       1.31022   0.00043   0.00346   0.01625   0.01970   1.32992
   D185      -1.67095   0.00046   0.01014   0.00268   0.01284  -1.65811
   D186      -0.20771  -0.00036   0.00388   0.00438   0.00826  -0.19945
   D187      -1.38156  -0.00009  -0.00366   0.01335   0.00968  -1.37188
   D188       0.63730   0.00004  -0.00544   0.01758   0.01214   0.64944
   D189       2.71634  -0.00011  -0.00439   0.01426   0.00986   2.72620
   D190       1.77601   0.00005  -0.00570   0.02129   0.01559   1.79159
   D191      -2.48832   0.00018  -0.00748   0.02552   0.01805  -2.47027
   D192      -0.40928   0.00003  -0.00643   0.02220   0.01577  -0.39351
   D193       0.70062  -0.00009  -0.00183   0.00397   0.00215   0.70277
   D194      -2.51149  -0.00023   0.00108  -0.02287  -0.02177  -2.53326
   D195      -1.36740  -0.00005  -0.00128   0.00268   0.00139  -1.36601
   D196       1.70367  -0.00019   0.00164  -0.02416  -0.02253   1.68114
   D197       2.85796   0.00007  -0.00091   0.00315   0.00224   2.86021
   D198      -0.35415  -0.00007   0.00200  -0.02369  -0.02168  -0.37583
   D199       0.98247   0.00007   0.00743  -0.01423  -0.00680   0.97567
   D200      -2.08379   0.00023   0.00435   0.01440   0.01874  -2.06505
   D201      -0.00217   0.00031  -0.00051   0.01969   0.01919   0.01702
   D202      -2.92082   0.00045   0.00060   0.03219   0.03281  -2.88802
   D203       3.06638   0.00014   0.00250  -0.00819  -0.00570   3.06068
   D204       0.14773   0.00028   0.00361   0.00431   0.00791   0.15564
   D205       2.10635  -0.00001  -0.00811   0.00672  -0.00141   2.10494
   D206      -2.65000  -0.00015  -0.00539   0.00047  -0.00499  -2.65499
   D207       0.43873   0.00019  -0.00877   0.01558   0.00675   0.44548
   D208      -1.17837  -0.00018  -0.00615   0.00391  -0.00224  -1.18061
   D209      -2.44726  -0.00008  -0.00202  -0.00830  -0.01031  -2.45757
   D210      -0.35838  -0.00001  -0.00214  -0.00703  -0.00916  -0.36755
   D211       1.71997  -0.00020  -0.00213  -0.00922  -0.01134   1.70863
   D212       0.91445   0.00004  -0.00088   0.00387   0.00299   0.91744
   D213       3.00333   0.00011  -0.00100   0.00514   0.00414   3.00747
   D214      -1.20151  -0.00008  -0.00099   0.00296   0.00196  -1.19954
         Item               Value     Threshold  Converged?
 Maximum Force            0.003261     0.000450     NO 
 RMS     Force            0.000313     0.000300     NO 
 Maximum Displacement     0.277630     0.001800     NO 
 RMS     Displacement     0.041371     0.001200     NO 
 Predicted change in Energy=-3.103792D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.849582   -2.656220   -3.573527
      2          6           0       -3.160985   -1.269064   -3.656060
      3          6           0       -1.929833   -1.143716   -2.801111
      4          6           0       -1.593232   -0.268091   -1.780084
      5          7           0       -0.813144   -1.984687   -2.937211
      6          6           0        0.138654   -1.600795   -2.025675
      7          7           0       -0.301198   -0.560721   -1.299460
      8          6           0       -5.118257   -1.052016   -0.182357
      9          6           0       -5.833105   -0.030936    0.729860
     10          6           0       -5.266811    1.403605    0.587257
     11          6           0       -3.790105    1.451682    0.970613
     12          8           0       -3.391541    0.948317    2.074054
     13          8           0       -2.949922    1.985007    0.079947
     14          6           0       -2.058596   -4.253202    2.998107
     15          6           0       -0.742387   -3.881183    3.711958
     16          6           0        0.013874   -2.771460    3.029572
     17          6           0       -0.183834   -2.076528    1.846500
     18          7           0        1.168376   -2.196545    3.588994
     19          6           0        1.612980   -1.196510    2.760795
     20          7           0        0.814173   -1.096403    1.687620
     21          6           0        4.934647   -3.745806   -1.387610
     22          6           0        5.334618   -2.364687   -1.950777
     23          6           0        4.318938   -1.302779   -1.625268
     24          6           0        3.332676   -1.231660   -0.652508
     25          7           0        4.198041   -0.100416   -2.340351
     26          6           0        3.165749    0.633229   -1.801540
     27          7           0        2.618856   -0.029221   -0.774407
     28          1           0       -4.750498   -2.669456   -4.198009
     29          1           0       -4.144312   -2.885367   -2.543391
     30          1           0       -3.192227   -3.461921   -3.928844
     31          1           0       -3.866673   -0.493881   -3.338832
     32          1           0       -2.912068   -1.051331   -4.705891
     33          1           0       -2.187753    0.529649   -1.357727
     34          1           0       -0.729706   -2.751795   -3.591318
     35          1           0        1.097094   -2.082181   -1.923652
     36          1           0       -4.051696   -1.119093    0.065880
     37          1           0       -5.208498   -0.762778   -1.239142
     38          1           0       -5.557597   -2.052323   -0.067988
     39          1           0       -6.907271   -0.015684    0.496649
     40          1           0       -5.728378   -0.340345    1.777095
     41          1           0       -5.382257    1.775290   -0.437393
     42          1           0       -5.819489    2.076997    1.257596
     43          1           0       -2.737168   -3.393515    2.949314
     44          1           0       -2.567582   -5.057638    3.540562
     45          1           0       -1.871401   -4.603821    1.975351
     46          1           0       -0.970049   -3.578960    4.745380
     47          1           0       -0.102428   -4.774267    3.782719
     48          1           0       -0.978397   -2.187393    1.127649
     49          1           0        1.583834   -2.457553    4.474224
     50          1           0        2.455674   -0.556817    2.963531
     51          1           0        4.843337   -3.718133   -0.295028
     52          1           0        3.977764   -4.082445   -1.804193
     53          1           0        5.696011   -4.493368   -1.636847
     54          1           0        5.455975   -2.437398   -3.041591
     55          1           0        6.318238   -2.080431   -1.548367
     56          1           0        3.083085   -1.953486    0.107502
     57          1           0        4.765503    0.172957   -3.132739
     58          1           0        2.829089    1.589102   -2.168699
     59          8           0       -0.813801    1.324664    1.100570
     60          1           0       -1.243986    0.981475    1.916194
     61          1           0       -1.688448    1.705007    0.567106
     62          6           0        2.826306    2.654592    1.597591
     63          8           0        2.170212    1.570747    1.656955
     64          7           0        2.237022    3.836271    1.249830
     65          6           0        0.795603    3.967765    1.014107
     66          6           0        0.354837    3.453545   -0.364475
     67          8           0        0.868289    2.383447   -0.837933
     68          7           0       -0.652740    4.116106   -0.963523
     69          1           0        0.256321    3.331291    1.728089
     70          1           0        0.503793    5.010822    1.172093
     71          1           0        2.816754    4.662936    1.168758
     72          1           0       -1.050609    4.917905   -0.484728
     73          6           0       -1.405096    3.593534   -2.121402
     74          1           0       -1.613951    4.407508   -2.822973
     75          1           0       -0.799540    2.831148   -2.614959
     76          1           0       -2.338102    3.140178   -1.766470
     77          6           0        4.304076    2.695139    1.936403
     78          1           0        4.433839    2.468350    3.001329
     79          1           0        4.822526    1.916610    1.367828
     80          1           0        4.769500    3.664024    1.728990
     81         12           0        0.794445    0.520111    0.258628
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0984784      0.0736423      0.0668364
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4537.9322436613 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32556 LenP2D=  116826.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.39D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999930    0.007245   -0.000270   -0.009343 Ang=   1.36 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30297204     A.U. after   11 cycles
            NFock= 11  Conv=0.67D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32556 LenP2D=  116826.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000032761    0.000061935    0.000089968
      3        6           0.000109456    0.000127975    0.000078523
      4        6           0.000304459   -0.000068048   -0.000597017
      5        7          -0.000276869   -0.000091181    0.000652586
      6        6          -0.000426986   -0.000187425   -0.001352213
      7        7          -0.000582261    0.000742626    0.002114863
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000064973    0.000157614   -0.000093204
     10        6          -0.000036318   -0.000322076   -0.000125976
     11        6          -0.000197693    0.001445845   -0.000035691
     12        8           0.000169545   -0.001001643    0.000488149
     13        8          -0.000790768   -0.000170973   -0.000863672
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000105192    0.000063033   -0.000028436
     16        6           0.000258913    0.000199734   -0.000278609
     17        6          -0.000054466   -0.000748086    0.000349590
     18        7          -0.000293296    0.000193087   -0.000426759
     19        6          -0.000265552   -0.000505964    0.001039606
     20        7           0.000206127    0.001343710   -0.000983009
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000021067    0.000020387   -0.000054902
     23        6           0.000206630   -0.000294173    0.000343135
     24        6          -0.000687523   -0.000246486   -0.000066940
     25        7           0.000295919    0.000409399    0.000275550
     26        6          -0.000845883   -0.000042174   -0.000826507
     27        7           0.000932101    0.000762212    0.000425680
     28        1          -0.000006049    0.000011085    0.000016560
     29        1           0.000039198    0.000009293    0.000025059
     30        1          -0.000001783   -0.000017019   -0.000003241
     31        1          -0.000070310   -0.000027570   -0.000005308
     32        1          -0.000039109   -0.000020454   -0.000012220
     33        1          -0.000048208    0.000630000   -0.000286290
     34        1          -0.000043587   -0.000048796    0.000066333
     35        1           0.000031258   -0.000023659   -0.000089507
     36        1           0.000017634   -0.000047874    0.000005193
     37        1           0.000024374    0.000013567    0.000041621
     38        1          -0.000008303   -0.000037834   -0.000013799
     39        1          -0.000000739   -0.000058041    0.000022107
     40        1           0.000038619   -0.000025064    0.000044543
     41        1          -0.000066141    0.000025087   -0.000006698
     42        1          -0.000109094    0.000013236    0.000023444
     43        1          -0.000012362    0.000013987   -0.000004421
     44        1          -0.000023615   -0.000006540    0.000015359
     45        1           0.000000691    0.000008210   -0.000003270
     46        1           0.000004956    0.000024941    0.000019356
     47        1          -0.000047997   -0.000003962   -0.000018580
     48        1           0.000083722   -0.000028397    0.000047790
     49        1          -0.000048830    0.000070350   -0.000009553
     50        1           0.000103211   -0.000002643   -0.000031070
     51        1           0.000010871   -0.000009733   -0.000012600
     52        1          -0.000026480    0.000023450    0.000021584
     53        1          -0.000010151   -0.000006035    0.000002503
     54        1          -0.000014946    0.000026010   -0.000007859
     55        1           0.000021260    0.000016958    0.000035782
     56        1          -0.000001256   -0.000093412   -0.000042248
     57        1           0.000057826    0.000043051   -0.000026694
     58        1          -0.000021906   -0.000059529    0.000017663
     59        8          -0.003820938   -0.000297302   -0.001522122
     60        1           0.000402187    0.000344647   -0.000195213
     61        1           0.001367642    0.000212521    0.000340337
     62        6          -0.000027673   -0.000145095   -0.000353480
     63        8           0.000155469    0.000329164    0.000697729
     64        7           0.000277675   -0.000004500    0.000267271
     65        6           0.000617330   -0.000568834    0.000513042
     66        6          -0.001716200    0.001094565   -0.001177870
     67        8           0.000190326   -0.000790025    0.000737445
     68        7           0.000278696   -0.000175837   -0.000315019
     69        1          -0.000235137   -0.000058697    0.000355949
     70        1           0.000055600   -0.000158922   -0.000016444
     71        1           0.000014514   -0.000054331   -0.000173605
     72        1           0.000066851   -0.000093684    0.000121495
     73        6          -0.000042079   -0.000486895    0.001396133
     74        1           0.000278427   -0.000117654    0.000117219
     75        1           0.000170647   -0.000150876    0.000213644
     76        1           0.000401839   -0.000401492   -0.000423364
     77        6          -0.000056262   -0.000024838   -0.000163425
     78        1           0.000016640    0.000012665   -0.000001876
     79        1          -0.000022915   -0.000007565    0.000008955
     80        1          -0.000091529    0.000003977    0.000041601
     81       12           0.003577226   -0.000749838   -0.000493579
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003820938 RMS     0.000531092

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003008650 RMS     0.000459068
 Search for a local minimum.
 Step number   5 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
 DE= -9.61D-05 DEPred=-3.10D-04 R= 3.10D-01
 Trust test= 3.10D-01 RLast= 1.76D-01 DXMaxT set to 3.27D-01
 ITU=  0  1 -1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00290
     Eigenvalues ---    0.00318   0.00408   0.00465   0.00526   0.00528
     Eigenvalues ---    0.00675   0.00688   0.00717   0.00775   0.00808
     Eigenvalues ---    0.00875   0.01134   0.01192   0.01274   0.01305
     Eigenvalues ---    0.01365   0.01372   0.01377   0.01405   0.01443
     Eigenvalues ---    0.01505   0.01574   0.01627   0.01764   0.01817
     Eigenvalues ---    0.01829   0.01836   0.01925   0.01944   0.02073
     Eigenvalues ---    0.02094   0.02118   0.02130   0.02198   0.02270
     Eigenvalues ---    0.02273   0.02280   0.02364   0.02554   0.02856
     Eigenvalues ---    0.02941   0.03000   0.03345   0.03599   0.03706
     Eigenvalues ---    0.03877   0.04028   0.04095   0.04332   0.04395
     Eigenvalues ---    0.04788   0.05258   0.05335   0.05347   0.05379
     Eigenvalues ---    0.05383   0.05394   0.05409   0.05447   0.05458
     Eigenvalues ---    0.05472   0.05510   0.05517   0.05533   0.05954
     Eigenvalues ---    0.06605   0.06770   0.06897   0.07076   0.07246
     Eigenvalues ---    0.07481   0.07488   0.07571   0.07674   0.08274
     Eigenvalues ---    0.08901   0.09094   0.09307   0.09473   0.09620
     Eigenvalues ---    0.09637   0.09919   0.10070   0.10577   0.10899
     Eigenvalues ---    0.11617   0.11852   0.12326   0.12622   0.12808
     Eigenvalues ---    0.12964   0.13017   0.13114   0.14403   0.15279
     Eigenvalues ---    0.15607   0.15744   0.15974   0.15983   0.15988
     Eigenvalues ---    0.15990   0.15994   0.15997   0.15997   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16003   0.16025   0.16106
     Eigenvalues ---    0.16884   0.17773   0.18941   0.20689   0.21164
     Eigenvalues ---    0.21574   0.21765   0.21884   0.22150   0.22426
     Eigenvalues ---    0.22747   0.22782   0.22992   0.23426   0.23470
     Eigenvalues ---    0.23533   0.24198   0.24426   0.24636   0.24811
     Eigenvalues ---    0.24990   0.24996   0.25175   0.27144   0.27678
     Eigenvalues ---    0.27952   0.28032   0.28101   0.28194   0.29441
     Eigenvalues ---    0.30560   0.31416   0.31512   0.31689   0.32570
     Eigenvalues ---    0.33565   0.33608   0.33627   0.33642   0.33681
     Eigenvalues ---    0.33692   0.33753   0.33760   0.33760   0.33804
     Eigenvalues ---    0.33861   0.33972   0.33981   0.33988   0.34024
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34123   0.34164   0.34173   0.34173   0.34215
     Eigenvalues ---    0.34225   0.34249   0.34259   0.34283   0.34592
     Eigenvalues ---    0.34823   0.34995   0.35579   0.36265   0.36302
     Eigenvalues ---    0.36309   0.36318   0.36365   0.36816   0.39185
     Eigenvalues ---    0.39460   0.40392   0.42427   0.42568   0.42707
     Eigenvalues ---    0.45063   0.45161   0.45285   0.45492   0.45594
     Eigenvalues ---    0.45606   0.45699   0.45737   0.48733   0.48825
     Eigenvalues ---    0.48905   0.49007   0.49491   0.54782   0.55008
     Eigenvalues ---    0.55202   0.55672   0.55858   0.71160   0.71808
     Eigenvalues ---    0.745101000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3    2    1
 RFO step:  Lambda=-1.94995685D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.63287    0.73212   -0.13623   -0.39306    0.16430
 Iteration  1 RMS(Cart)=  0.03345874 RMS(Int)=  0.00034571
 Iteration  2 RMS(Cart)=  0.00061288 RMS(Int)=  0.00004343
 New curvilinear step failed, DQL= 1.47D-06 SP=-8.08D-02.
 ITry= 1 IFail=1 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03148638 RMS(Int)=  0.00030830
 Iteration  2 RMS(Cart)=  0.00053795 RMS(Int)=  0.00004091
 New curvilinear step failed, DQL= 1.18D-06 SP=-8.43D-02.
 ITry= 2 IFail=1 DXMaxC= 1.42D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02961448 RMS(Int)=  0.00027356
 Iteration  2 RMS(Cart)=  0.00047187 RMS(Int)=  0.00003868
 New curvilinear step failed, DQL= 9.42D-07 SP=-8.54D-02.
 ITry= 3 IFail=1 DXMaxC= 1.37D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02786353 RMS(Int)=  0.00024139
 Iteration  2 RMS(Cart)=  0.00041329 RMS(Int)=  0.00003673
 New curvilinear step failed, DQL= 7.43D-07 SP=-8.73D-02.
 ITry= 4 IFail=1 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02625800 RMS(Int)=  0.00021177
 Iteration  2 RMS(Cart)=  0.00036239 RMS(Int)=  0.00003505
 New curvilinear step failed, DQL= 5.80D-07 SP=-8.74D-02.
 ITry= 5 IFail=1 DXMaxC= 1.28D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02482640 RMS(Int)=  0.00018464
 Iteration  2 RMS(Cart)=  0.00031836 RMS(Int)=  0.00003360
 New curvilinear step failed, DQL= 4.48D-07 SP=-8.59D-02.
 ITry= 6 IFail=1 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02360066 RMS(Int)=  0.00015998
 Iteration  2 RMS(Cart)=  0.00028041 RMS(Int)=  0.00003238
 New curvilinear step failed, DQL= 3.41D-07 SP=-8.36D-02.
 ITry= 7 IFail=1 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02261449 RMS(Int)=  0.00013783
 Iteration  2 RMS(Cart)=  0.00024776 RMS(Int)=  0.00003137
 New curvilinear step failed, DQL= 2.55D-07 SP=-8.21D-02.
 ITry= 8 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02190038 RMS(Int)=  0.00011832
 Iteration  2 RMS(Cart)=  0.00021978 RMS(Int)=  0.00003055
 New curvilinear step failed, DQL= 1.88D-07 SP=-8.06D-02.
 ITry= 9 IFail=1 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02148547 RMS(Int)=  0.00010177
 Iteration  2 RMS(Cart)=  0.00019629 RMS(Int)=  0.00002991
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00002991
 ITry=10 IFail=0 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69436   0.00002   0.00000   0.00000   0.00000  -7.69436
    Y1        4.79989  -0.00005   0.00000   0.00000   0.00000   4.79989
    Z1        6.72645   0.00003   0.00000   0.00000   0.00000   6.72645
    X8       -9.88379   0.00000   0.00000   0.00000   0.00000  -9.88379
    Y8        1.69835   0.00011   0.00000   0.00000   0.00000   1.69835
    Z8        0.27726  -0.00016   0.00000   0.00000   0.00000   0.27726
   X14       -4.28474   0.00000   0.00000   0.00000   0.00000  -4.28474
   Y14        8.00834  -0.00015   0.00000   0.00000   0.00000   8.00834
   Z14       -5.63736   0.00004   0.00000   0.00000   0.00000  -5.63736
   X21        8.85522  -0.00008   0.00000   0.00000   0.00000   8.85522
   Y21        7.56514   0.00006   0.00000   0.00000   0.00000   7.56514
   Z21        2.81229   0.00003   0.00000   0.00000   0.00000   2.81229
    R1        2.93071   0.00004   0.00007  -0.00009   0.00004   2.93075
    R2        2.07165   0.00001  -0.00003   0.00006   0.00000   2.07164
    R3        2.07057  -0.00003   0.00000  -0.00004  -0.00001   2.07056
    R4        2.07657  -0.00001  -0.00001  -0.00002   0.00000   2.07657
    R5        2.84238   0.00011   0.00010   0.00019   0.00011   2.84249
    R6        2.06969   0.00006   0.00010  -0.00006   0.00009   2.06979
    R7        2.08000  -0.00002  -0.00002   0.00009  -0.00001   2.07999
    R8        2.62020   0.00024  -0.00035   0.00100  -0.00027   2.61993
    R9        2.65421  -0.00026   0.00015  -0.00021   0.00013   2.65434
   R10        2.66310  -0.00044   0.00042  -0.00094   0.00031   2.66341
   R11        2.04250  -0.00034  -0.00025   0.00002  -0.00024   2.04226
   R12        2.59395   0.00051  -0.00044   0.00121  -0.00032   2.59363
   R13        1.91159   0.00000  -0.00002   0.00000  -0.00002   1.91157
   R14        2.53717  -0.00073   0.00020  -0.00159   0.00003   2.53721
   R15        2.03595   0.00002  -0.00002  -0.00016  -0.00003   2.03592
   R16        4.13857   0.00154  -0.00193   0.01978   0.00003   4.13860
   R17        2.91885   0.00001  -0.00020   0.00011  -0.00017   2.91868
   R18        2.07326   0.00001  -0.00008   0.00001  -0.00007   2.07318
   R19        2.07749   0.00003   0.00009  -0.00009   0.00009   2.07758
   R20        2.07587  -0.00003   0.00002   0.00003   0.00001   2.07588
   R21        2.92690  -0.00017  -0.00033   0.00072  -0.00024   2.92666
   R22        2.07737   0.00001  -0.00002   0.00005  -0.00002   2.07735
   R23        2.07302  -0.00005   0.00000  -0.00001   0.00000   2.07303
   R24        2.88450   0.00009   0.00003   0.00014   0.00004   2.88454
   R25        2.07129  -0.00001   0.00000  -0.00007   0.00000   2.07128
   R26        2.07721   0.00003   0.00007  -0.00021   0.00005   2.07725
   R27        2.41250  -0.00075  -0.00002   0.00037  -0.00002   2.41248
   R28        2.52378  -0.00016   0.00000  -0.00049  -0.00006   2.52371
   R29        4.06972  -0.00008   0.00121  -0.00165   0.00104   4.07076
   R30        2.60963   0.00076   0.00053   0.00310   0.00086   2.61049
   R31        2.91556   0.00005  -0.00005  -0.00019  -0.00004   2.91552
   R32        2.07173   0.00000   0.00001   0.00000  -0.00001   2.07172
   R33        2.07047   0.00000  -0.00001   0.00001   0.00000   2.07048
   R34        2.07354   0.00000   0.00001  -0.00001   0.00001   2.07355
   R35        2.84657   0.00019   0.00017  -0.00014   0.00015   2.84672
   R36        2.07967  -0.00003   0.00000   0.00002   0.00000   2.07967
   R37        2.08055  -0.00003   0.00000   0.00005   0.00001   2.08056
   R38        2.61963   0.00054  -0.00015   0.00082  -0.00009   2.61953
   R39        2.65663  -0.00017   0.00029  -0.00033   0.00027   2.65690
   R40        2.66036  -0.00030   0.00081  -0.00193   0.00059   2.66095
   R41        2.03562  -0.00003   0.00004  -0.00024   0.00002   2.03564
   R42        2.59358   0.00048  -0.00075   0.00165  -0.00056   2.59302
   R43        1.91261   0.00001  -0.00003   0.00004  -0.00002   1.91258
   R44        2.53521  -0.00067   0.00030  -0.00161   0.00014   2.53534
   R45        2.03569   0.00009   0.00000  -0.00012  -0.00001   2.03568
   R46        4.07740   0.00081  -0.00030   0.01561   0.00124   4.07864
   R47        2.91816  -0.00006  -0.00007   0.00015  -0.00005   2.91810
   R48        2.07254   0.00001  -0.00002   0.00006   0.00000   2.07254
   R49        2.07224   0.00004  -0.00002   0.00008  -0.00001   2.07223
   R50        2.07065  -0.00001   0.00004  -0.00006   0.00002   2.07067
   R51        2.84415   0.00005  -0.00020   0.00042  -0.00014   2.84401
   R52        2.07860  -0.00001   0.00001  -0.00002   0.00000   2.07861
   R53        2.07891   0.00000   0.00000   0.00005   0.00001   2.07891
   R54        2.62123   0.00038  -0.00049   0.00100  -0.00038   2.62085
   R55        2.65346  -0.00024   0.00043  -0.00059   0.00037   2.65383
   R56        2.65253  -0.00053   0.00052  -0.00179   0.00036   2.65289
   R57        2.03613  -0.00003   0.00012  -0.00047   0.00007   2.03620
   R58        2.60081   0.00049  -0.00071   0.00197  -0.00052   2.60030
   R59        1.91285   0.00000  -0.00003   0.00006  -0.00003   1.91283
   R60        2.53035  -0.00066   0.00026  -0.00159   0.00010   2.53045
   R61        2.03691   0.00007   0.00007  -0.00013   0.00006   2.03697
   R62        4.09570   0.00018   0.00121   0.01463   0.00268   4.09838
   R63        1.85932   0.00002   0.00024  -0.00097   0.00017   1.85949
   R64        2.06513  -0.00038  -0.00015  -0.00299  -0.00042   2.06471
   R65        3.75225   0.00301  -0.00411   0.01334  -0.00277   3.74948
   R66        2.39683  -0.00019   0.00013  -0.00062   0.00009   2.39692
   R67        2.58040  -0.00001  -0.00041   0.00087  -0.00031   2.58009
   R68        2.86606  -0.00013   0.00000  -0.00041  -0.00005   2.86602
   R69        4.20518  -0.00042  -0.00916  -0.04215  -0.01336   4.19181
   R70        2.77123   0.00045  -0.00030   0.00217  -0.00010   2.77114
   R71        1.91417   0.00004   0.00000  -0.00001   0.00000   1.91417
   R72        2.90255  -0.00024   0.00042  -0.00075   0.00035   2.90290
   R73        2.07500  -0.00015  -0.00019   0.00050  -0.00014   2.07485
   R74        2.06843   0.00014  -0.00018   0.00031  -0.00015   2.06828
   R75        2.41479   0.00063   0.00051  -0.00084   0.00043   2.41522
   R76        2.54451   0.00038  -0.00026   0.00012  -0.00025   2.54426
   R77        4.08807   0.00263  -0.00492  -0.02455  -0.00739   4.08067
   R78        1.91826  -0.00001  -0.00006   0.00021  -0.00004   1.91822
   R79        2.79002   0.00020  -0.00025   0.00078  -0.00017   2.78985
   R80        2.06869   0.00012  -0.00002   0.00004  -0.00002   2.06867
   R81        2.06277   0.00008   0.00003  -0.00011   0.00002   2.06279
   R82        2.07182  -0.00036  -0.00036   0.00049  -0.00031   2.07151
   R83        2.07211   0.00001  -0.00005   0.00015  -0.00004   2.07207
   R84        2.06852  -0.00001   0.00006  -0.00012   0.00005   2.06856
   R85        2.06869  -0.00004   0.00000  -0.00005   0.00000   2.06869
    A1        1.92343   0.00002  -0.00003  -0.00002  -0.00004   1.92339
    A2        1.93534   0.00000  -0.00004   0.00000  -0.00003   1.93531
    A3        1.95303  -0.00002  -0.00003  -0.00003  -0.00003   1.95300
    A4        1.88807   0.00001   0.00004   0.00007   0.00004   1.88811
    A5        1.87398   0.00000   0.00008   0.00004   0.00007   1.87405
    A6        1.88764   0.00000   0.00000  -0.00005   0.00000   1.88764
    A7        1.99075  -0.00010   0.00035   0.00038   0.00036   1.99111
    A8        1.90876   0.00002   0.00031  -0.00003   0.00031   1.90907
    A9        1.90509   0.00000  -0.00055  -0.00031  -0.00056   1.90453
   A10        1.87945   0.00004   0.00033  -0.00009   0.00033   1.87977
   A11        1.91830   0.00005  -0.00048   0.00011  -0.00046   1.91784
   A12        1.85664  -0.00002   0.00004  -0.00010   0.00003   1.85666
   A13        2.30486   0.00019   0.00011   0.00073   0.00017   2.30503
   A14        2.14813  -0.00009   0.00015  -0.00080   0.00007   2.14820
   A15        1.83016  -0.00010  -0.00025   0.00006  -0.00024   1.82992
   A16        1.92046   0.00010   0.00004  -0.00002   0.00004   1.92050
   A17        2.23995  -0.00002  -0.00024   0.00084  -0.00016   2.23979
   A18        2.12268  -0.00008   0.00022  -0.00085   0.00013   2.12281
   A19        1.89598  -0.00020   0.00050  -0.00095   0.00040   1.89639
   A20        2.19234   0.00003  -0.00003   0.00018  -0.00001   2.19232
   A21        2.19480   0.00017  -0.00050   0.00080  -0.00042   2.19438
   A22        1.92696   0.00012  -0.00033   0.00070  -0.00026   1.92670
   A23        2.15888   0.00003   0.00014   0.00007   0.00015   2.15903
   A24        2.19734  -0.00015   0.00018  -0.00077   0.00011   2.19745
   A25        1.85120   0.00008   0.00002   0.00018   0.00005   1.85125
   A26        2.21284   0.00002   0.00037  -0.00380  -0.00004   2.21280
   A27        2.21834  -0.00009  -0.00021   0.00343   0.00016   2.21850
   A28        1.93554  -0.00004  -0.00014   0.00004  -0.00015   1.93539
   A29        1.93457   0.00006   0.00017  -0.00017   0.00014   1.93471
   A30        1.93413  -0.00004  -0.00014   0.00007  -0.00012   1.93400
   A31        1.88955  -0.00002   0.00012  -0.00032   0.00009   1.88963
   A32        1.88554   0.00004  -0.00002   0.00020   0.00001   1.88555
   A33        1.88266   0.00000   0.00001   0.00018   0.00004   1.88269
   A34        1.97001  -0.00038  -0.00062   0.00070  -0.00052   1.96949
   A35        1.91358   0.00009  -0.00014   0.00007  -0.00014   1.91344
   A36        1.91045   0.00016   0.00030  -0.00022   0.00027   1.91072
   A37        1.90168   0.00009  -0.00022   0.00013  -0.00021   1.90147
   A38        1.89044   0.00010   0.00053  -0.00050   0.00047   1.89090
   A39        1.87519  -0.00004   0.00019  -0.00023   0.00018   1.87537
   A40        1.93881  -0.00023   0.00012  -0.00107   0.00003   1.93884
   A41        1.94082  -0.00016  -0.00034  -0.00003  -0.00034   1.94048
   A42        1.90437   0.00019   0.00047  -0.00097   0.00036   1.90473
   A43        1.90286   0.00018  -0.00043   0.00116  -0.00032   1.90254
   A44        1.89017   0.00008   0.00057  -0.00016   0.00055   1.89072
   A45        1.88536  -0.00004  -0.00037   0.00113  -0.00026   1.88510
   A46        2.10213   0.00037   0.00062  -0.00138   0.00053   2.10267
   A47        2.04171  -0.00006  -0.00026   0.00057  -0.00012   2.04159
   A48        2.13824  -0.00030   0.00001   0.00048  -0.00004   2.13820
   A49        1.81511   0.00030  -0.00101   0.00123  -0.00104   1.81408
   A50        1.83220   0.00063   0.00110  -0.00235   0.00078   1.83298
   A51        1.93858   0.00001  -0.00010   0.00043  -0.00005   1.93852
   A52        1.92226   0.00004   0.00007  -0.00014   0.00004   1.92230
   A53        1.94204  -0.00001  -0.00002   0.00000  -0.00002   1.94201
   A54        1.88624  -0.00003   0.00006  -0.00006   0.00006   1.88630
   A55        1.89092   0.00000  -0.00003  -0.00021  -0.00003   1.89089
   A56        1.88192  -0.00002   0.00001  -0.00004   0.00000   1.88192
   A57        1.97832   0.00024   0.00109  -0.00109   0.00095   1.97927
   A58        1.90098  -0.00003  -0.00022   0.00032  -0.00018   1.90080
   A59        1.90712  -0.00013  -0.00021  -0.00003  -0.00019   1.90693
   A60        1.90386  -0.00007  -0.00037   0.00051  -0.00031   1.90355
   A61        1.91228  -0.00004  -0.00024   0.00027  -0.00021   1.91207
   A62        1.85736   0.00002  -0.00013   0.00010  -0.00013   1.85723
   A63        2.32447   0.00032   0.00069   0.00018   0.00066   2.32513
   A64        2.13330  -0.00018  -0.00079  -0.00020  -0.00076   2.13254
   A65        1.82526  -0.00013   0.00008   0.00004   0.00008   1.82534
   A66        1.92221  -0.00006  -0.00056   0.00056  -0.00049   1.92172
   A67        2.24353   0.00012  -0.00001   0.00088   0.00007   2.24361
   A68        2.11676  -0.00005   0.00063  -0.00149   0.00048   2.11724
   A69        1.90063  -0.00008   0.00053  -0.00148   0.00038   1.90101
   A70        2.18914  -0.00004   0.00010  -0.00019   0.00009   2.18923
   A71        2.19287   0.00012  -0.00060   0.00164  -0.00043   2.19244
   A72        1.92218   0.00003  -0.00044   0.00108  -0.00035   1.92183
   A73        2.18039  -0.00006   0.00005  -0.00092  -0.00003   2.18036
   A74        2.17977   0.00002   0.00041  -0.00026   0.00039   2.18016
   A75        1.85446   0.00024   0.00041  -0.00021   0.00039   1.85485
   A76        2.20168   0.00008   0.00100  -0.00193   0.00072   2.20240
   A77        2.20326  -0.00032  -0.00119   0.00170  -0.00094   2.20232
   A78        1.94154  -0.00002  -0.00003  -0.00006  -0.00004   1.94150
   A79        1.94125   0.00001   0.00005   0.00014   0.00007   1.94131
   A80        1.92544   0.00000   0.00001  -0.00004   0.00001   1.92545
   A81        1.88972   0.00001  -0.00001   0.00001  -0.00002   1.88971
   A82        1.87723   0.00001   0.00001   0.00000   0.00001   1.87724
   A83        1.88648  -0.00001  -0.00003  -0.00005  -0.00003   1.88646
   A84        1.95775   0.00002   0.00013  -0.00023   0.00014   1.95789
   A85        1.90829   0.00001   0.00010  -0.00004   0.00009   1.90838
   A86        1.90634  -0.00005   0.00002  -0.00032  -0.00002   1.90632
   A87        1.91301   0.00000  -0.00014   0.00042  -0.00011   1.91290
   A88        1.91980   0.00002  -0.00019   0.00041  -0.00015   1.91965
   A89        1.85583   0.00000   0.00007  -0.00026   0.00005   1.85587
   A90        2.30188   0.00001  -0.00003  -0.00044  -0.00005   2.30183
   A91        2.15571   0.00003  -0.00022   0.00073  -0.00017   2.15554
   A92        1.82556  -0.00004   0.00025  -0.00030   0.00022   1.82578
   A93        1.92262  -0.00007  -0.00074   0.00107  -0.00063   1.92198
   A94        2.24596   0.00011   0.00007   0.00049   0.00012   2.24608
   A95        2.11454  -0.00004   0.00069  -0.00161   0.00053   2.11507
   A96        1.89828  -0.00017   0.00044  -0.00132   0.00032   1.89859
   A97        2.19155   0.00002   0.00016  -0.00013   0.00014   2.19169
   A98        2.19319   0.00015  -0.00059   0.00145  -0.00045   2.19274
   A99        1.92083  -0.00001  -0.00072   0.00125  -0.00058   1.92025
   A100       2.18173   0.00001   0.00010  -0.00089   0.00001   2.18174
   A101       2.18029   0.00000   0.00064  -0.00046   0.00059   2.18089
   A102       1.85743   0.00029   0.00077  -0.00069   0.00069   1.85812
   A103       2.21906   0.00024   0.00031   0.00052   0.00039   2.21945
   A104       2.19448  -0.00053  -0.00071  -0.00024  -0.00077   2.19372
   A105       1.74784   0.00019  -0.00106   0.00327  -0.00091   1.74693
   A106       2.17037  -0.00079   0.00114   0.01172   0.00212   2.17249
   A107       2.19234   0.00060   0.00332  -0.00571   0.00255   2.19488
   A108       2.09685   0.00012   0.00083  -0.00251   0.00059   2.09744
   A109       2.12726   0.00099   0.00063  -0.00102   0.00051   2.12777
   A110       2.11345  -0.00043  -0.00045   0.00043  -0.00040   2.11305
   A111       2.04233  -0.00055  -0.00014   0.00051  -0.00008   2.04225
   A112       2.33762   0.00014   0.00190   0.00847   0.00280   2.34042
   A113       2.14446   0.00156  -0.00006   0.00253   0.00013   2.14459
   A114       2.07104  -0.00078   0.00003  -0.00100  -0.00004   2.07100
   A115       2.06747  -0.00077   0.00004  -0.00159  -0.00010   2.06738
   A116       1.97829  -0.00014   0.00008   0.00111   0.00008   1.97837
   A117       1.90313   0.00094  -0.00041   0.00239  -0.00017   1.90296
   A118       1.90106  -0.00061  -0.00067  -0.00109  -0.00072   1.90033
   A119       1.82204  -0.00070   0.00119  -0.00114   0.00112   1.82316
   A120       1.95204   0.00053  -0.00021  -0.00052  -0.00023   1.95181
   A121       1.90454   0.00002   0.00008  -0.00069   0.00000   1.90454
   A122       2.09163  -0.00099   0.00065  -0.00314   0.00017   2.09180
   A123       2.03678  -0.00018   0.00025   0.00061   0.00026   2.03704
   A124       2.15064   0.00128  -0.00062   0.00407  -0.00026   2.15038
   A125       2.11738   0.00287   0.00641   0.00361   0.00674   2.12412
   A126       2.06249  -0.00067  -0.00011   0.00077  -0.00004   2.06245
   A127       2.16044   0.00138   0.00090   0.00090   0.00099   2.16142
   A128       2.03728  -0.00052  -0.00018   0.00008  -0.00018   2.03710
   A129       1.91415  -0.00014  -0.00027   0.00016  -0.00026   1.91390
   A130       1.89559   0.00017  -0.00017   0.00078  -0.00009   1.89550
   A131       1.90300  -0.00080  -0.00003  -0.00153  -0.00019   1.90281
   A132       1.91281  -0.00011   0.00007   0.00004   0.00008   1.91289
   A133       1.93113   0.00041  -0.00033   0.00120  -0.00021   1.93092
   A134       1.90675   0.00046   0.00073  -0.00066   0.00067   1.90742
   A135       1.90365   0.00006  -0.00033   0.00078  -0.00026   1.90339
   A136       1.90333  -0.00002   0.00029  -0.00085   0.00020   1.90354
   A137       1.97751  -0.00014   0.00012  -0.00035   0.00009   1.97760
   A138       1.87687   0.00000  -0.00010   0.00052  -0.00005   1.87682
   A139       1.89310   0.00005   0.00000  -0.00013  -0.00001   1.89309
   A140       1.90679   0.00005   0.00001   0.00009   0.00002   1.90680
   A141       1.67700  -0.00041  -0.00119  -0.00621  -0.00188   1.67513
   A142       1.52772   0.00005  -0.00119  -0.00430  -0.00168   1.52605
   A143       1.66738  -0.00043   0.00077  -0.01095  -0.00037   1.66701
   A144       1.65243   0.00065   0.00085  -0.00383   0.00049   1.65292
   A145       1.68916  -0.00025  -0.00282  -0.00563  -0.00344   1.68572
   A146       1.60095  -0.00083  -0.00074  -0.00125  -0.00097   1.59998
   A147       1.50264   0.00000  -0.00155   0.00585  -0.00091   1.50173
   A148       1.46938   0.00025  -0.00025   0.00740   0.00047   1.46985
   A149       1.51875  -0.00088  -0.00276   0.01069  -0.00172   1.51703
   A150       1.61380   0.00024   0.00135   0.00812   0.00212   1.61593
   A151       1.46417   0.00203   0.00666  -0.00040   0.00661   1.47077
   A152       1.46133  -0.00043   0.00124   0.00451   0.00162   1.46295
   A153       3.14501   0.00050  -0.01695   0.00704  -0.01629   3.12872
   A154       3.17965  -0.00041  -0.00274  -0.00037  -0.00279   3.17686
   A155       3.32943   0.00024  -0.00034  -0.01004  -0.00139   3.32805
   A156       3.19510  -0.00038  -0.00042  -0.01525  -0.00204   3.19306
   A157       3.37487   0.00077   0.00596  -0.00248   0.00575   3.38062
   A158       3.00012   0.00025  -0.00195   0.00303  -0.00162   2.99850
   A159       3.08288   0.00114   0.00599  -0.00465   0.00547   3.08834
   A160       3.29691  -0.00117  -0.00390  -0.00901  -0.00477   3.29214
    D1        3.11602   0.00001   0.00139  -0.00093   0.00130   3.11732
    D2        1.01055   0.00000   0.00051  -0.00105   0.00042   1.01097
    D3       -1.01412   0.00001   0.00060  -0.00074   0.00053  -1.01359
    D4        1.02595  -0.00002   0.00140  -0.00100   0.00130   1.02725
    D5       -1.07952  -0.00003   0.00052  -0.00112   0.00042  -1.07910
    D6       -3.10419  -0.00001   0.00060  -0.00081   0.00052  -3.10367
    D7       -1.08333   0.00000   0.00145  -0.00091   0.00134  -1.08199
    D8        3.09439  -0.00001   0.00057  -0.00103   0.00046   3.09485
    D9        1.06972   0.00001   0.00065  -0.00073   0.00056   1.07028
   D10       -2.13116  -0.00001  -0.00271  -0.00596  -0.00329  -2.13445
   D11        1.02081  -0.00008  -0.00383  -0.00530  -0.00435   1.01646
   D12       -0.00941  -0.00001  -0.00185  -0.00581  -0.00243  -0.01184
   D13       -3.14063  -0.00008  -0.00297  -0.00515  -0.00349   3.13907
   D14        2.00615   0.00002  -0.00187  -0.00592  -0.00246   2.00369
   D15       -1.12507  -0.00005  -0.00299  -0.00525  -0.00352  -1.12858
   D16       -3.13164   0.00003   0.00277   0.00307   0.00306  -3.12859
   D17        0.02533   0.00017   0.00142   0.00536   0.00195   0.02728
   D18        0.00095   0.00009   0.00374   0.00249   0.00398   0.00493
   D19       -3.12525   0.00023   0.00240   0.00478   0.00287  -3.12238
   D20        3.12962   0.00021   0.00255  -0.00459   0.00210   3.13172
   D21       -0.02304   0.00003  -0.00051  -0.00140  -0.00064  -0.02369
   D22       -0.00400   0.00016   0.00169  -0.00409   0.00128  -0.00272
   D23        3.12652  -0.00003  -0.00137  -0.00090  -0.00146   3.12506
   D24        0.00247  -0.00030  -0.00782   0.00004  -0.00781  -0.00534
   D25        3.10331  -0.00005  -0.00273  -0.00451  -0.00317   3.10013
   D26        3.12989  -0.00043  -0.00658  -0.00205  -0.00679   3.12310
   D27       -0.05246  -0.00018  -0.00149  -0.00660  -0.00216  -0.05462
   D28        0.00582  -0.00036  -0.00681   0.00436  -0.00637  -0.00055
   D29       -3.13739  -0.00011  -0.00165   0.00235  -0.00142  -3.13881
   D30       -3.12468  -0.00017  -0.00375   0.00117  -0.00363  -3.12831
   D31        0.01529   0.00008   0.00141  -0.00084   0.00132   0.01661
   D32       -0.00505   0.00040   0.00886  -0.00270   0.00859   0.00354
   D33       -3.10572   0.00014   0.00375   0.00210   0.00394  -3.10178
   D34        3.13821   0.00014   0.00356  -0.00064   0.00351  -3.14147
   D35        0.03754  -0.00012  -0.00155   0.00416  -0.00114   0.03640
   D36        1.99302  -0.00026  -0.01889  -0.00929  -0.01987   1.97316
   D37       -2.60485  -0.00050  -0.02194  -0.01520  -0.02343  -2.62828
   D38        0.38142   0.00067  -0.01804  -0.00618  -0.01866   0.36277
   D39       -1.08985  -0.00141  -0.02488  -0.00464  -0.02533  -1.11518
   D40       -1.19768   0.00005  -0.01275  -0.01490  -0.01428  -1.21196
   D41        0.48763  -0.00019  -0.01580  -0.02081  -0.01785   0.46978
   D42       -2.80928   0.00098  -0.01190  -0.01180  -0.01308  -2.82236
   D43        2.00263  -0.00110  -0.01874  -0.01026  -0.01975   1.98288
   D44        1.06555   0.00001   0.00206  -0.00259   0.00179   1.06734
   D45       -3.09420  -0.00007   0.00126  -0.00190   0.00107  -3.09313
   D46       -1.04133   0.00003   0.00159  -0.00226   0.00135  -1.03998
   D47       -1.03383   0.00003   0.00189  -0.00211   0.00169  -1.03214
   D48        1.08962  -0.00006   0.00109  -0.00141   0.00096   1.09058
   D49       -3.14070   0.00004   0.00142  -0.00177   0.00125  -3.13945
   D50       -3.12360   0.00001   0.00186  -0.00227   0.00163  -3.12197
   D51       -1.00016  -0.00007   0.00106  -0.00158   0.00091  -0.99926
   D52        1.05271   0.00003   0.00139  -0.00194   0.00119   1.05390
   D53       -1.06246  -0.00004  -0.00289   0.00124  -0.00276  -1.06522
   D54        1.06026  -0.00009  -0.00359   0.00196  -0.00340   1.05686
   D55        3.13814  -0.00012  -0.00397   0.00272  -0.00370   3.13444
   D56        3.09058   0.00004  -0.00214   0.00059  -0.00209   3.08850
   D57       -1.06989   0.00000  -0.00285   0.00131  -0.00272  -1.07260
   D58        1.00799  -0.00003  -0.00322   0.00207  -0.00302   1.00498
   D59        1.05580  -0.00001  -0.00254   0.00107  -0.00244   1.05336
   D60       -3.10467  -0.00006  -0.00325   0.00179  -0.00307  -3.10774
   D61       -1.02679  -0.00009  -0.00363   0.00255  -0.00337  -1.03016
   D62       -0.87938  -0.00042  -0.01390   0.00560  -0.01332  -0.89270
   D63        2.21304  -0.00020  -0.00398  -0.00170  -0.00414   2.20890
   D64       -3.02412  -0.00018  -0.01325   0.00555  -0.01269  -3.03681
   D65        0.06830   0.00004  -0.00333  -0.00175  -0.00350   0.06479
   D66        1.21169  -0.00028  -0.01288   0.00366  -0.01251   1.19918
   D67       -1.97908  -0.00006  -0.00296  -0.00364  -0.00333  -1.98240
   D68        2.96992   0.00018   0.00346  -0.01054   0.00240   2.97231
   D69       -0.11971  -0.00006  -0.00700  -0.00282  -0.00731  -0.12702
   D70       -2.97311   0.00004  -0.01299   0.01167  -0.01183  -2.98494
   D71        0.11821   0.00028  -0.00286   0.00415  -0.00242   0.11579
   D72       -0.01726  -0.00004   0.00799   0.00620   0.00858  -0.00868
   D73       -0.13102  -0.00011   0.00073   0.00316   0.00110  -0.12992
   D74        2.33602  -0.00078  -0.00201   0.02666   0.00064   2.33665
   D75       -1.04551  -0.00001   0.00028   0.00011   0.00029  -1.04522
   D76        1.07728   0.00004   0.00038   0.00026   0.00040   1.07768
   D77        3.09962  -0.00003  -0.00001   0.00054   0.00004   3.09966
   D78       -3.13461  -0.00001   0.00022   0.00000   0.00022  -3.13439
   D79       -1.01182   0.00004   0.00032   0.00015   0.00033  -1.01149
   D80        1.01052  -0.00003  -0.00007   0.00043  -0.00003   1.01049
   D81        1.06266  -0.00001   0.00017   0.00014   0.00020   1.06286
   D82       -3.09773   0.00004   0.00027   0.00029   0.00031  -3.09742
   D83       -1.07540  -0.00002  -0.00012   0.00057  -0.00005  -1.07544
   D84       -0.08776   0.00007   0.00054   0.00029   0.00056  -0.08720
   D85        3.03150   0.00008  -0.00070   0.00162  -0.00055   3.03095
   D86       -2.20894  -0.00001   0.00035   0.00025   0.00038  -2.20856
   D87        0.91032   0.00001  -0.00089   0.00157  -0.00073   0.90959
   D88        2.04744   0.00003   0.00085  -0.00030   0.00082   2.04826
   D89       -1.11649   0.00005  -0.00038   0.00102  -0.00029  -1.11678
   D90        3.11486   0.00019   0.00161  -0.00065   0.00153   3.11639
   D91        0.01303   0.00001  -0.00037   0.00075  -0.00030   0.01273
   D92       -0.00721   0.00018   0.00270  -0.00181   0.00251  -0.00470
   D93       -3.10904   0.00000   0.00072  -0.00041   0.00067  -3.10836
   D94       -3.11601  -0.00018  -0.00132   0.00023  -0.00129  -3.11729
   D95       -0.00832  -0.00004  -0.00004  -0.00076  -0.00012  -0.00843
   D96        0.00876  -0.00016  -0.00224   0.00123  -0.00211   0.00665
   D97        3.11644  -0.00002  -0.00096   0.00024  -0.00094   3.11551
   D98        0.00303  -0.00014  -0.00218   0.00172  -0.00200   0.00103
   D99       -2.91663  -0.00010  -0.00300   0.00345  -0.00265  -2.91929
   D100       3.10823   0.00003  -0.00037   0.00050  -0.00032   3.10791
   D101       0.18857   0.00007  -0.00120   0.00222  -0.00098   0.18759
   D102      -0.00733   0.00008   0.00098  -0.00021   0.00096  -0.00637
   D103       3.09176   0.00012   0.00157  -0.00269   0.00129   3.09304
   D104      -3.11493  -0.00006  -0.00031   0.00083  -0.00023  -3.11516
   D105      -0.01584  -0.00002   0.00027  -0.00165   0.00010  -0.01574
   D106       0.00267   0.00003   0.00070  -0.00090   0.00061   0.00328
   D107       2.92207   0.00006   0.00188  -0.00323   0.00154   2.92361
   D108      -3.09643   0.00000   0.00013   0.00160   0.00029  -3.09614
   D109      -0.17703   0.00003   0.00131  -0.00073   0.00122  -0.17581
   D110      -0.55957   0.00025  -0.00592  -0.01340  -0.00724  -0.56681
   D111      -2.09943   0.00027  -0.00412  -0.00775  -0.00498  -2.10441
   D112       1.11163  -0.00030  -0.00535  -0.02482  -0.00779   1.10384
   D113       2.72349   0.00000  -0.00397  -0.01643  -0.00562   2.71787
   D114       2.84711   0.00020  -0.00718  -0.01097  -0.00825   2.83886
   D115       1.30725   0.00023  -0.00538  -0.00532  -0.00599   1.30126
   D116      -1.76488  -0.00034  -0.00661  -0.02239  -0.00880  -1.77367
   D117      -0.15301  -0.00005  -0.00523  -0.01400  -0.00663  -0.15964
   D118      -1.05441   0.00000   0.00063  -0.00064   0.00057  -1.05385
   D119       3.10288  -0.00002   0.00064  -0.00100   0.00055   3.10342
   D120       1.07874   0.00001   0.00049  -0.00049   0.00045   1.07919
   D121       1.05373   0.00001   0.00063  -0.00058   0.00056   1.05429
   D122      -1.07217  -0.00001   0.00065  -0.00094   0.00054  -1.07163
   D123      -3.09631   0.00001   0.00049  -0.00043   0.00045  -3.09586
   D124      -3.13624   0.00000   0.00063  -0.00058   0.00058  -3.13566
   D125       1.02105  -0.00001   0.00065  -0.00094   0.00056   1.02161
   D126      -1.00308   0.00001   0.00050  -0.00043   0.00046  -1.00262
   D127       0.35664  -0.00006   0.00017  -0.00846  -0.00067   0.35597
   D128      -2.77539  -0.00007  -0.00010  -0.00715  -0.00081  -2.77620
   D129       2.47983  -0.00004   0.00029  -0.00836  -0.00054   2.47929
   D130      -0.65219  -0.00004   0.00002  -0.00705  -0.00068  -0.65287
   D131      -1.76884  -0.00003   0.00019  -0.00819  -0.00063  -1.76947
   D132       1.38232  -0.00004  -0.00008  -0.00688  -0.00077   1.38155
   D133      -3.12318  -0.00010  -0.00148   0.00151  -0.00134  -3.12452
   D134       0.00581  -0.00001   0.00034  -0.00319   0.00002   0.00583
   D135       0.01017  -0.00010  -0.00126   0.00038  -0.00122   0.00895
   D136       3.13916   0.00000   0.00057  -0.00432   0.00014   3.13930
   D137       3.12533   0.00009   0.00081  -0.00011   0.00080   3.12613
   D138       0.00251   0.00001   0.00044  -0.00037   0.00041   0.00292
   D139      -0.00891   0.00009   0.00060   0.00090   0.00069  -0.00821
   D140      -3.13172   0.00000   0.00024   0.00065   0.00030  -3.13142
   D141      -0.00771   0.00007   0.00145  -0.00152   0.00130  -0.00642
   D142       2.97306  -0.00003   0.00371  -0.00425   0.00329   2.97635
   D143      -3.13781  -0.00001  -0.00022   0.00276   0.00006  -3.13775
   D144      -0.15703  -0.00011   0.00205   0.00003   0.00205  -0.15498
   D145       0.00452  -0.00004   0.00028  -0.00191   0.00009   0.00460
   D146      -3.11064  -0.00005  -0.00085   0.00223  -0.00063  -3.11127
   D147       3.12731   0.00004   0.00065  -0.00167   0.00049   3.12780
   D148       0.01215   0.00003  -0.00048   0.00247  -0.00023   0.01192
   D149       0.00186  -0.00001  -0.00104   0.00208  -0.00083   0.00103
   D150      -2.98183  -0.00001  -0.00338   0.00466  -0.00292  -2.98475
   D151       3.11704  -0.00001   0.00008  -0.00207  -0.00012   3.11692
   D152       0.13335   0.00000  -0.00226   0.00052  -0.00221   0.13114
   D153      -1.46945   0.00035  -0.00662  -0.00364  -0.00702  -1.47647
   D154       0.20325  -0.00005  -0.00801  -0.01022  -0.00899   0.19426
   D155       1.69292   0.00001  -0.00923  -0.00272  -0.00947   1.68345
   D156      -3.12432  -0.00035  -0.00771   0.00047  -0.00769  -3.13201
   D157       1.48178   0.00032  -0.00378  -0.00689  -0.00451   1.47727
   D158      -3.12870  -0.00008  -0.00517  -0.01347  -0.00648  -3.13518
   D159      -1.63903  -0.00002  -0.00639  -0.00597  -0.00696  -1.64599
   D160      -0.17309  -0.00038  -0.00487  -0.00278  -0.00518  -0.17827
   D161       0.11750  -0.00009   0.00613  -0.00866   0.00527   0.12277
   D162      -2.44839  -0.00037   0.00094  -0.01935  -0.00099  -2.44937
   D163       1.74752  -0.00042   0.00148   0.00151   0.00164   1.74917
   D164       0.06703   0.00009   0.00275   0.00833   0.00364   0.07068
   D165      -1.43682   0.00012   0.00424   0.00231   0.00454  -1.43228
   D166      -2.89278   0.00046   0.00292  -0.00129   0.00277  -2.89001
   D167      -0.67432  -0.00046  -0.00334  -0.01703  -0.00507  -0.67939
   D168      -2.35481   0.00005  -0.00207  -0.01021  -0.00307  -2.35788
   D169       2.42452   0.00008  -0.00059  -0.01623  -0.00217   2.42235
   D170       0.96856   0.00042  -0.00191  -0.01984  -0.00395   0.96462
   D171       0.89026  -0.00128   0.00167  -0.01221   0.00038   0.89064
   D172      -2.27040  -0.00089   0.00439  -0.01742   0.00257  -2.26783
   D173       0.07929   0.00020   0.00361  -0.00771   0.00279   0.08209
   D174      -3.08423   0.00050   0.00324  -0.01087   0.00212  -3.08210
   D175      -3.04398  -0.00019   0.00101  -0.00270   0.00069  -3.04329
   D176       0.07569   0.00012   0.00063  -0.00586   0.00002   0.07571
   D177      -1.15121  -0.00020  -0.00155   0.00225  -0.00133  -1.15254
   D178       0.89385  -0.00017  -0.00170   0.00282  -0.00142   0.89244
   D179       3.02154  -0.00022  -0.00140   0.00209  -0.00119   3.02035
   D180       1.97221   0.00019   0.00104  -0.00274   0.00077   1.97298
   D181      -2.26591   0.00022   0.00089  -0.00216   0.00068  -2.26523
   D182      -0.13822   0.00018   0.00119  -0.00290   0.00090  -0.13732
   D183       3.02696  -0.00070  -0.01201   0.02098  -0.00993   3.01703
   D184       1.32992  -0.00043  -0.00934   0.02791  -0.00653   1.32339
   D185      -1.65811  -0.00156  -0.01295   0.01942  -0.01108  -1.66919
   D186      -0.19945   0.00044  -0.00642   0.01833  -0.00458  -0.20402
   D187      -1.37188   0.00076   0.00061   0.01248   0.00187  -1.37001
   D188       0.64944   0.00042   0.00187   0.01327   0.00319   0.65263
   D189       2.72620   0.00063   0.00133   0.01319   0.00267   2.72887
   D190       1.79159   0.00046   0.00098   0.01563   0.00253   1.79413
   D191      -2.47027   0.00012   0.00225   0.01642   0.00386  -2.46641
   D192      -0.39351   0.00033   0.00171   0.01634   0.00334  -0.39017
   D193       0.70277   0.00031   0.00177   0.00932   0.00268   0.70545
   D194      -2.53326   0.00156   0.00187   0.02720   0.00457  -2.52869
   D195      -1.36601  -0.00031   0.00148   0.00656   0.00213  -1.36388
   D196       1.68114   0.00094   0.00159   0.02445   0.00403   1.68517
   D197       2.86021  -0.00019   0.00078   0.00831   0.00159   2.86180
   D198      -0.37583   0.00106   0.00089   0.02620   0.00349  -0.37234
   D199       0.97567  -0.00159  -0.00612  -0.01227  -0.00734   0.96832
   D200      -2.06505  -0.00283  -0.00626  -0.03114  -0.00940  -2.07445
   D201       0.01702  -0.00096  -0.00330  -0.00260  -0.00357   0.01345
   D202      -2.88802  -0.00184  -0.00633  -0.01146  -0.00749  -2.89550
   D203       3.06068   0.00020  -0.00314   0.01551  -0.00158   3.05910
   D204       0.15564  -0.00068  -0.00617   0.00665  -0.00549   0.15015
   D205       2.10494  -0.00016   0.00881  -0.01001   0.00783   2.11277
   D206      -2.65499  -0.00022   0.00733  -0.01321   0.00597  -2.64902
   D207       0.44548   0.00019   0.00760   0.00068   0.00777   0.45324
   D208      -1.18061   0.00014   0.00727  -0.00708   0.00656  -1.17406
   D209      -2.45757   0.00047   0.00426   0.00095   0.00436  -2.45321
   D210      -0.36755   0.00036   0.00409   0.00156   0.00424  -0.36330
   D211       1.70863   0.00055   0.00485   0.00034   0.00489   1.71352
   D212       0.91744  -0.00038   0.00127  -0.00787   0.00048   0.91792
   D213       3.00747  -0.00049   0.00110  -0.00726   0.00037   3.00784
   D214      -1.19954  -0.00030   0.00186  -0.00848   0.00102  -1.19853
         Item               Value     Threshold  Converged?
 Maximum Force            0.003008     0.000450     NO 
 RMS     Force            0.000465     0.000300     NO 
 Maximum Displacement     0.104764     0.001800     NO 
 RMS     Displacement     0.021440     0.001200     NO 
 Predicted change in Energy=-1.393246D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.857995   -2.624995   -3.593498
      2          6           0       -3.185454   -1.228579   -3.647929
      3          6           0       -1.948060   -1.109849   -2.800987
      4          6           0       -1.610634   -0.253431   -1.764255
      5          7           0       -0.825102   -1.937722   -2.963901
      6          6           0        0.130245   -1.566337   -2.051149
      7          7           0       -0.310044   -0.541457   -1.303869
      8          6           0       -5.126201   -1.036720   -0.194663
      9          6           0       -5.834772   -0.026084    0.733788
     10          6           0       -5.265529    1.408609    0.606707
     11          6           0       -3.787952    1.448945    0.987687
     12          8           0       -3.389829    0.944994    2.091006
     13          8           0       -2.947791    1.986263    0.099455
     14          6           0       -2.080083   -4.265384    2.970990
     15          6           0       -0.755363   -3.909619    3.677293
     16          6           0        0.002770   -2.796806    3.001877
     17          6           0       -0.199484   -2.085664    1.829310
     18          7           0        1.165330   -2.236440    3.559733
     19          6           0        1.611963   -1.230720    2.740047
     20          7           0        0.805982   -1.112154    1.674049
     21          6           0        4.920186   -3.753362   -1.402963
     22          6           0        5.321517   -2.371376   -1.962947
     23          6           0        4.307938   -1.308758   -1.633578
     24          6           0        3.322602   -1.238947   -0.660072
     25          7           0        4.188918   -0.103864   -2.345090
     26          6           0        3.159202    0.630704   -1.803315
     27          7           0        2.612291   -0.033761   -0.777427
     28          1           0       -4.763522   -2.633417   -4.211355
     29          1           0       -4.142145   -2.881947   -2.566963
     30          1           0       -3.194500   -3.414514   -3.972908
     31          1           0       -3.896858   -0.468960   -3.306565
     32          1           0       -2.947854   -0.983363   -4.694310
     33          1           0       -2.209457    0.528091   -1.318625
     34          1           0       -0.740700   -2.690697   -3.634095
     35          1           0        1.092982   -2.042391   -1.966176
     36          1           0       -4.059127   -1.110494    0.049260
     37          1           0       -5.218916   -0.732839   -1.247165
     38          1           0       -5.568380   -2.037092   -0.092426
     39          1           0       -6.909769   -0.005109    0.504941
     40          1           0       -5.726646   -0.349249    1.776514
     41          1           0       -5.381701    1.791835   -0.413598
     42          1           0       -5.815792    2.075947    1.285080
     43          1           0       -2.753557   -3.400966    2.937830
     44          1           0       -2.589379   -5.072724    3.508825
     45          1           0       -1.904060   -4.605566    1.942737
     46          1           0       -0.972198   -3.618033    4.716088
     47          1           0       -0.120601   -4.807515    3.732278
     48          1           0       -1.000507   -2.181870    1.115521
     49          1           0        1.585426   -2.510797    4.438701
     50          1           0        2.461429   -0.600405    2.943870
     51          1           0        4.829638   -3.728247   -0.310257
     52          1           0        3.962614   -4.087818   -1.819707
     53          1           0        5.680452   -4.501271   -1.654546
     54          1           0        5.441543   -2.441298   -3.054094
     55          1           0        6.305969   -2.089585   -1.560831
     56          1           0        3.072214   -1.962606    0.097987
     57          1           0        4.756204    0.170803   -3.137138
     58          1           0        2.824870    1.588686   -2.167179
     59          8           0       -0.811773    1.320027    1.115050
     60          1           0       -1.241967    0.971951    1.928704
     61          1           0       -1.685541    1.712480    0.589424
     62          6           0        2.842067    2.619238    1.618241
     63          8           0        2.171592    1.543611    1.666353
     64          7           0        2.270362    3.811458    1.277847
     65          6           0        0.831429    3.965359    1.040823
     66          6           0        0.384979    3.464712   -0.341127
     67          8           0        0.881040    2.387861   -0.818407
     68          7           0       -0.608080    4.148146   -0.940673
     69          1           0        0.281961    3.334279    1.751703
     70          1           0        0.555694    5.012037    1.203122
     71          1           0        2.861919    4.630385    1.203991
     72          1           0       -0.994434    4.953625   -0.458676
     73          6           0       -1.361220    3.649126   -2.108276
     74          1           0       -1.548536    4.472464   -2.804972
     75          1           0       -0.766579    2.878926   -2.602990
     76          1           0       -2.305689    3.211966   -1.764008
     77          6           0        4.319484    2.636571    1.960446
     78          1           0        4.443468    2.399527    3.023806
     79          1           0        4.828530    1.855444    1.386912
     80          1           0        4.798803    3.600525    1.761901
     81         12           0        0.791780    0.520709    0.262696
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0984722      0.0736347      0.0667863
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4537.0669918518 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32556 LenP2D=  116825.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988   -0.004177   -0.000315    0.002485 Ang=  -0.56 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30308579     A.U. after   10 cycles
            NFock= 10  Conv=0.96D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32556 LenP2D=  116825.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000077991    0.000089943    0.000173436
      3        6           0.000096944    0.000362554   -0.000013967
      4        6           0.000601693   -0.000314433   -0.000299539
      5        7          -0.000500914    0.000401054    0.000610525
      6        6          -0.000026507   -0.000937129   -0.000701208
      7        7          -0.001102614    0.001378319    0.001327067
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000039955    0.000106270    0.000009740
     10        6           0.000033455   -0.000061985    0.000070100
     11        6          -0.000227126    0.000072900   -0.000452958
     12        8           0.000146222   -0.000443266    0.000566164
     13        8          -0.000606783   -0.000537582   -0.000643454
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000082787    0.000056771   -0.000093786
     16        6           0.000163116    0.000049995   -0.000510801
     17        6           0.000406589   -0.000745039    0.000404256
     18        7          -0.000227912    0.000572245   -0.000604917
     19        6          -0.000539100   -0.000488736    0.001294304
     20        7           0.000061145    0.001223427   -0.001059753
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000049040    0.000028840   -0.000007370
     23        6           0.000288681   -0.000296129    0.000591455
     24        6          -0.000659970   -0.000629666   -0.000107873
     25        7           0.000568416    0.000558295    0.000457794
     26        6          -0.000852946    0.000162744   -0.001108356
     27        7           0.000664199    0.000664729    0.000287148
     28        1          -0.000010678    0.000017158    0.000008476
     29        1           0.000010464    0.000022532   -0.000000349
     30        1          -0.000015049   -0.000005391    0.000004904
     31        1           0.000020239    0.000032524    0.000008728
     32        1          -0.000038803   -0.000048032    0.000008758
     33        1           0.000106241    0.000030035   -0.000005551
     34        1          -0.000075408   -0.000026815    0.000043481
     35        1           0.000039452   -0.000024355   -0.000032312
     36        1           0.000043459   -0.000015602    0.000039824
     37        1           0.000010716    0.000028110   -0.000064868
     38        1           0.000018172   -0.000027024    0.000002229
     39        1          -0.000017242   -0.000015585   -0.000009669
     40        1           0.000017516   -0.000044029    0.000019541
     41        1          -0.000073773    0.000065529    0.000017884
     42        1           0.000032074    0.000067900   -0.000034813
     43        1          -0.000035376    0.000014896    0.000008162
     44        1          -0.000015074   -0.000009210    0.000006300
     45        1          -0.000005932    0.000000482   -0.000004944
     46        1          -0.000004457    0.000035591    0.000001753
     47        1          -0.000027909   -0.000000876   -0.000016993
     48        1           0.000138216   -0.000048151    0.000085532
     49        1          -0.000083399    0.000128766   -0.000021106
     50        1           0.000047130   -0.000021106   -0.000010272
     51        1           0.000008938   -0.000004269   -0.000012905
     52        1          -0.000025496    0.000012152    0.000009366
     53        1          -0.000010703   -0.000014545    0.000001982
     54        1           0.000004019    0.000047807   -0.000008585
     55        1           0.000029183    0.000021024    0.000045625
     56        1          -0.000066387   -0.000150374    0.000040435
     57        1           0.000104525    0.000097821   -0.000014605
     58        1          -0.000019545   -0.000017927   -0.000036023
     59        8          -0.003738409   -0.001156531   -0.001870388
     60        1           0.000559912    0.000365151   -0.000148104
     61        1           0.001240872    0.000849142    0.000964098
     62        6           0.000146418    0.000278915   -0.000160291
     63        8           0.000454227   -0.000104270    0.000470785
     64        7           0.000177715   -0.000067368    0.000286489
     65        6           0.000437158   -0.000386825    0.000534159
     66        6          -0.001440848    0.001825772   -0.001052533
     67        8          -0.000019562   -0.001538572    0.000639175
     68        7           0.000147937   -0.000434467   -0.000356504
     69        1          -0.000302195    0.000033821    0.000269665
     70        1          -0.000036124   -0.000179723   -0.000027966
     71        1          -0.000010606   -0.000062096   -0.000214313
     72        1           0.000175154   -0.000210415    0.000141104
     73        6          -0.000036557   -0.000327313    0.000899861
     74        1           0.000187300   -0.000078416    0.000093791
     75        1          -0.000016988   -0.000025204    0.000115190
     76        1           0.000190802    0.000013719   -0.000282386
     77        6          -0.000067874   -0.000029646   -0.000227945
     78        1           0.000046356   -0.000001570   -0.000029871
     79        1          -0.000063562   -0.000027884    0.000021406
     80        1          -0.000072109    0.000001632    0.000030793
     81       12           0.003422050   -0.000143590   -0.000408152
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003738409 RMS     0.000531285

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002929937 RMS     0.000291942
 Search for a local minimum.
 Step number   6 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    2    3    4    5    6
 DE= -1.14D-04 DEPred=-1.39D-04 R= 8.16D-01
 TightC=F SS=  1.41D+00  RLast= 8.40D-02 DXNew= 5.5027D-01 2.5213D-01
 Trust test= 8.16D-01 RLast= 8.40D-02 DXMaxT set to 3.27D-01
 ITU=  1  0  1 -1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00315
     Eigenvalues ---    0.00339   0.00406   0.00471   0.00527   0.00548
     Eigenvalues ---    0.00684   0.00688   0.00713   0.00775   0.00858
     Eigenvalues ---    0.00920   0.01142   0.01187   0.01279   0.01304
     Eigenvalues ---    0.01365   0.01372   0.01373   0.01403   0.01477
     Eigenvalues ---    0.01523   0.01574   0.01628   0.01766   0.01817
     Eigenvalues ---    0.01829   0.01836   0.01925   0.01944   0.02043
     Eigenvalues ---    0.02092   0.02114   0.02129   0.02200   0.02271
     Eigenvalues ---    0.02273   0.02280   0.02352   0.02554   0.02836
     Eigenvalues ---    0.02992   0.03110   0.03393   0.03613   0.03816
     Eigenvalues ---    0.03881   0.04074   0.04129   0.04326   0.04415
     Eigenvalues ---    0.04789   0.05260   0.05346   0.05367   0.05379
     Eigenvalues ---    0.05382   0.05394   0.05429   0.05447   0.05461
     Eigenvalues ---    0.05473   0.05510   0.05517   0.05533   0.06197
     Eigenvalues ---    0.06622   0.06784   0.06896   0.07062   0.07231
     Eigenvalues ---    0.07481   0.07494   0.07577   0.07694   0.08268
     Eigenvalues ---    0.08883   0.09097   0.09308   0.09481   0.09621
     Eigenvalues ---    0.09633   0.09940   0.10076   0.10532   0.10940
     Eigenvalues ---    0.11597   0.11848   0.12324   0.12667   0.12810
     Eigenvalues ---    0.12971   0.13027   0.13141   0.14497   0.15216
     Eigenvalues ---    0.15619   0.15755   0.15975   0.15981   0.15988
     Eigenvalues ---    0.15990   0.15992   0.15997   0.15997   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16003   0.16032   0.16088
     Eigenvalues ---    0.16905   0.17899   0.18976   0.20688   0.21189
     Eigenvalues ---    0.21586   0.21756   0.21890   0.22148   0.22431
     Eigenvalues ---    0.22746   0.22786   0.22996   0.23397   0.23465
     Eigenvalues ---    0.23530   0.24085   0.24420   0.24633   0.24815
     Eigenvalues ---    0.24969   0.24996   0.25055   0.27152   0.27679
     Eigenvalues ---    0.27976   0.27994   0.28100   0.28193   0.29441
     Eigenvalues ---    0.30557   0.31414   0.31510   0.31686   0.32579
     Eigenvalues ---    0.33430   0.33597   0.33625   0.33641   0.33681
     Eigenvalues ---    0.33692   0.33754   0.33760   0.33761   0.33804
     Eigenvalues ---    0.33860   0.33971   0.33981   0.33983   0.34024
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34123   0.34164   0.34173   0.34174   0.34211
     Eigenvalues ---    0.34224   0.34247   0.34259   0.34283   0.34586
     Eigenvalues ---    0.34762   0.34975   0.35449   0.36238   0.36299
     Eigenvalues ---    0.36308   0.36318   0.36366   0.36504   0.39135
     Eigenvalues ---    0.39461   0.40127   0.42396   0.42523   0.42685
     Eigenvalues ---    0.45057   0.45160   0.45260   0.45492   0.45593
     Eigenvalues ---    0.45606   0.45697   0.45699   0.48728   0.48817
     Eigenvalues ---    0.48852   0.49018   0.49430   0.54768   0.54993
     Eigenvalues ---    0.55171   0.55595   0.55840   0.71205   0.71817
     Eigenvalues ---    0.745341000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3    2
 RFO step:  Lambda=-9.04910740D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    4.81659   -2.43789   -3.00439    0.62806    0.99763
 Iteration  1 RMS(Cart)=  0.02570954 RMS(Int)=  0.00021628
 Iteration  2 RMS(Cart)=  0.00024666 RMS(Int)=  0.00018529
 New curvilinear step failed, DQL= 3.00D-07 SP=-9.42D-02.
 ITry= 1 IFail=1 DXMaxC= 1.29D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02465053 RMS(Int)=  0.00021190
 Iteration  2 RMS(Cart)=  0.00022561 RMS(Int)=  0.00018522
 New curvilinear step failed, DQL= 2.57D-07 SP=-1.04D-01.
 ITry= 2 IFail=1 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02362464 RMS(Int)=  0.00020799
 Iteration  2 RMS(Cart)=  0.00020630 RMS(Int)=  0.00018509
 New curvilinear step failed, DQL= 2.19D-07 SP=-1.12D-01.
 ITry= 3 IFail=1 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02263644 RMS(Int)=  0.00020451
 Iteration  2 RMS(Cart)=  0.00018869 RMS(Int)=  0.00018490
 New curvilinear step failed, DQL= 1.88D-07 SP=-1.17D-01.
 ITry= 4 IFail=1 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02169112 RMS(Int)=  0.00020141
 Iteration  2 RMS(Cart)=  0.00017271 RMS(Int)=  0.00018465
 New curvilinear step failed, DQL= 2.48D-07 SP=-8.34D-02.
 ITry= 5 IFail=1 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02079458 RMS(Int)=  0.00019866
 Iteration  2 RMS(Cart)=  0.00015829 RMS(Int)=  0.00018434
 New curvilinear step failed, DQL= 6.36D-07 SP=-2.87D-02.
 ITry= 6 IFail=1 DXMaxC= 9.87D-02 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01995342 RMS(Int)=  0.00019621
 Iteration  2 RMS(Cart)=  0.00014538 RMS(Int)=  0.00018397
 New curvilinear step failed, DQL= 9.93D-07 SP=-1.66D-02.
 ITry= 7 IFail=1 DXMaxC= 9.36D-02 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01917499 RMS(Int)=  0.00019402
 Iteration  2 RMS(Cart)=  0.00013389 RMS(Int)=  0.00018354
 New curvilinear step failed, DQL= 1.42D-06 SP=-1.08D-02.
 ITry= 8 IFail=1 DXMaxC= 9.08D-02 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01846727 RMS(Int)=  0.00019208
 Iteration  2 RMS(Cart)=  0.00012379 RMS(Int)=  0.00018306
 New curvilinear step failed, DQL= 1.58D-06 SP=-9.53D-03.
 ITry= 9 IFail=1 DXMaxC= 8.84D-02 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01783858 RMS(Int)=  0.00019034
 Iteration  2 RMS(Cart)=  0.00011508 RMS(Int)=  0.00018251
 New curvilinear step failed, DQL= 1.68D-06 SP=-8.35D-03.
 ITry=10 IFail=1 DXMaxC= 8.61D-02 DCOld= 1.00D+10 DXMaxT= 3.27D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00514596 RMS(Int)=  0.00483981 XScale=  5.00174861
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00514542 RMS(Int)=  0.00363156 XScale=  2.50061552
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00514329 RMS(Int)=  0.00242451 XScale=  1.66694711
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00513810 RMS(Int)=  0.00122258 XScale=  1.25017377
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00512407 RMS(Int)=  0.00018765 XScale=  1.00022295
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00008977 RMS(Int)=  0.00018331 XScale=  1.00041111
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000035 RMS(Int)=  0.00018331 XScale=  1.00042114
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000675 RMS(Int)=  0.00000887 XScale=  5.10778545
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69436   0.00003   0.00001   0.00000   0.00007  -7.69430
    Y1        4.79989   0.00008  -0.00001   0.00000  -0.00004   4.79985
    Z1        6.72645   0.00009  -0.00001   0.00000  -0.00006   6.72639
    X8       -9.88379  -0.00001  -0.00001   0.00000  -0.00008  -9.88387
    Y8        1.69835  -0.00008   0.00001   0.00000   0.00008   1.69843
    Z8        0.27726  -0.00015   0.00000   0.00000  -0.00004   0.27722
   X14       -4.28474  -0.00004   0.00000   0.00000  -0.00004  -4.28478
   Y14        8.00834  -0.00001  -0.00001   0.00000  -0.00009   8.00824
   Z14       -5.63736   0.00000   0.00000   0.00000   0.00007  -5.63729
   X21        8.85522  -0.00004   0.00000   0.00000   0.00005   8.85527
   Y21        7.56514   0.00003   0.00000   0.00000   0.00005   7.56518
   Z21        2.81229   0.00001   0.00000   0.00000   0.00003   2.81231
    R1        2.93075  -0.00002  -0.00023  -0.00006  -0.00022   2.93053
    R2        2.07164   0.00001   0.00009  -0.00006   0.00003   2.07167
    R3        2.07056   0.00000  -0.00008   0.00002  -0.00006   2.07050
    R4        2.07657  -0.00001   0.00002   0.00000   0.00002   2.07659
    R5        2.84249   0.00005  -0.00026   0.00024   0.00006   2.84255
    R6        2.06979  -0.00004  -0.00006   0.00001  -0.00005   2.06973
    R7        2.07999   0.00001  -0.00001   0.00002   0.00001   2.07999
    R8        2.61993   0.00041   0.00033   0.00077   0.00116   2.62109
    R9        2.65434  -0.00025   0.00007  -0.00059  -0.00052   2.65382
   R10        2.66341  -0.00052  -0.00176  -0.00013  -0.00184   2.66156
   R11        2.04226  -0.00008  -0.00016   0.00012  -0.00004   2.04223
   R12        2.59363   0.00066   0.00071   0.00111   0.00185   2.59548
   R13        1.91157   0.00001   0.00001  -0.00002  -0.00001   1.91156
   R14        2.53721  -0.00059  -0.00173  -0.00013  -0.00185   2.53536
   R15        2.03592   0.00003  -0.00011   0.00019   0.00008   2.03600
   R16        4.13860   0.00161   0.01600   0.00681   0.02291   4.16151
   R17        2.91868   0.00015   0.00025   0.00011   0.00037   2.91905
   R18        2.07318   0.00003   0.00011   0.00001   0.00012   2.07331
   R19        2.07758  -0.00007  -0.00005  -0.00014  -0.00019   2.07739
   R20        2.07588  -0.00003  -0.00011   0.00009  -0.00002   2.07585
   R21        2.92666   0.00007   0.00042   0.00031   0.00060   2.92726
   R22        2.07735   0.00002   0.00000   0.00008   0.00008   2.07743
   R23        2.07303  -0.00003  -0.00003   0.00000  -0.00003   2.07300
   R24        2.88454   0.00001  -0.00003   0.00042   0.00032   2.88487
   R25        2.07128   0.00000  -0.00005   0.00003  -0.00001   2.07127
   R26        2.07725  -0.00004  -0.00010   0.00000  -0.00010   2.07716
   R27        2.41248  -0.00051  -0.00029   0.00023   0.00022   2.41270
   R28        2.52371  -0.00006  -0.00008  -0.00017  -0.00024   2.52347
   R29        4.07076  -0.00010  -0.00793   0.00101  -0.00684   4.06392
   R30        2.61049   0.00067  -0.00141   0.00354   0.00192   2.61241
   R31        2.91552   0.00002   0.00019   0.00014   0.00028   2.91580
   R32        2.07172   0.00001  -0.00007   0.00010   0.00004   2.07175
   R33        2.07048   0.00000   0.00003  -0.00002   0.00001   2.07049
   R34        2.07355  -0.00001  -0.00001   0.00000  -0.00001   2.07354
   R35        2.84672   0.00010  -0.00026   0.00020   0.00003   2.84675
   R36        2.07967  -0.00001  -0.00003  -0.00003  -0.00006   2.07962
   R37        2.08056  -0.00002  -0.00003  -0.00002  -0.00005   2.08051
   R38        2.61953   0.00062   0.00003   0.00085   0.00109   2.62063
   R39        2.65690  -0.00034   0.00024  -0.00071  -0.00053   2.65637
   R40        2.66095  -0.00063  -0.00227  -0.00043  -0.00255   2.65840
   R41        2.03564  -0.00005  -0.00030   0.00004  -0.00026   2.03538
   R42        2.59302   0.00080   0.00116   0.00133   0.00238   2.59540
   R43        1.91258   0.00002   0.00006  -0.00001   0.00005   1.91263
   R44        2.53534  -0.00077  -0.00181  -0.00009  -0.00190   2.53344
   R45        2.03568   0.00005  -0.00010   0.00041   0.00031   2.03599
   R46        4.07864   0.00093   0.00808   0.00293   0.01115   4.08979
   R47        2.91810  -0.00003   0.00013  -0.00027  -0.00016   2.91795
   R48        2.07254   0.00001   0.00007  -0.00002   0.00005   2.07259
   R49        2.07223   0.00003   0.00007   0.00005   0.00011   2.07234
   R50        2.07067  -0.00002  -0.00010   0.00002  -0.00007   2.07059
   R51        2.84401   0.00011   0.00018   0.00018   0.00027   2.84428
   R52        2.07861   0.00000  -0.00002   0.00001  -0.00001   2.07860
   R53        2.07891   0.00001  -0.00002   0.00003   0.00001   2.07893
   R54        2.62085   0.00062   0.00048   0.00105   0.00145   2.62230
   R55        2.65383  -0.00044   0.00010  -0.00108  -0.00096   2.65286
   R56        2.65289  -0.00070  -0.00203  -0.00014  -0.00227   2.65061
   R57        2.03620  -0.00011  -0.00037  -0.00005  -0.00041   2.03579
   R58        2.60030   0.00084   0.00091   0.00120   0.00213   2.60243
   R59        1.91283   0.00002   0.00004   0.00001   0.00005   1.91288
   R60        2.53045  -0.00070  -0.00198   0.00017  -0.00181   2.52864
   R61        2.03697   0.00001  -0.00021   0.00018  -0.00002   2.03694
   R62        4.09838   0.00029  -0.00196   0.00485   0.00281   4.10119
   R63        1.85949  -0.00017   0.00020  -0.00066  -0.00065   1.85884
   R64        2.06471  -0.00023   0.00111  -0.00195  -0.00108   2.06364
   R65        3.74948   0.00293   0.03031   0.00096   0.03122   3.78069
   R66        2.39692  -0.00033  -0.00048  -0.00011  -0.00072   2.39619
   R67        2.58009   0.00024   0.00120  -0.00004   0.00121   2.58130
   R68        2.86602  -0.00011   0.00050  -0.00069  -0.00019   2.86583
   R69        4.19181  -0.00008   0.04135  -0.01468   0.02653   4.21834
   R70        2.77114   0.00051   0.00049   0.00109   0.00177   2.77290
   R71        1.91417   0.00002  -0.00005   0.00012   0.00007   1.91424
   R72        2.90290  -0.00030  -0.00010  -0.00028  -0.00031   2.90259
   R73        2.07485   0.00000  -0.00002   0.00012   0.00011   2.07496
   R74        2.06828   0.00019   0.00036   0.00021   0.00058   2.06886
   R75        2.41522  -0.00022  -0.00103  -0.00012  -0.00119   2.41402
   R76        2.54426   0.00037   0.00153  -0.00070   0.00083   2.54509
   R77        4.08067   0.00163   0.04363  -0.00484   0.03883   4.11950
   R78        1.91822   0.00004   0.00004  -0.00006  -0.00003   1.91820
   R79        2.78985   0.00034   0.00022   0.00058   0.00080   2.79065
   R80        2.06867   0.00009   0.00010  -0.00001   0.00009   2.06877
   R81        2.06279   0.00003   0.00004   0.00007   0.00011   2.06290
   R82        2.07151  -0.00007   0.00019  -0.00036  -0.00017   2.07134
   R83        2.07207   0.00003   0.00006   0.00002   0.00007   2.07214
   R84        2.06856  -0.00004  -0.00003  -0.00007  -0.00010   2.06846
   R85        2.06869  -0.00003   0.00005  -0.00011  -0.00006   2.06863
    A1        1.92339   0.00002   0.00000   0.00016   0.00016   1.92355
    A2        1.93531   0.00002   0.00012  -0.00003   0.00010   1.93541
    A3        1.95300   0.00000   0.00004  -0.00005  -0.00001   1.95298
    A4        1.88811  -0.00001   0.00001   0.00000   0.00001   1.88812
    A5        1.87405  -0.00002  -0.00015  -0.00002  -0.00017   1.87388
    A6        1.88764  -0.00001  -0.00003  -0.00006  -0.00009   1.88756
    A7        1.99111  -0.00003  -0.00094   0.00030  -0.00049   1.99062
    A8        1.90907  -0.00003  -0.00012  -0.00012  -0.00027   1.90880
    A9        1.90453   0.00004   0.00064  -0.00019   0.00040   1.90493
   A10        1.87977  -0.00001   0.00002  -0.00024  -0.00026   1.87951
   A11        1.91784   0.00003   0.00048   0.00024   0.00068   1.91851
   A12        1.85666  -0.00002  -0.00005  -0.00001  -0.00004   1.85662
   A13        2.30503   0.00003  -0.00012   0.00040   0.00031   2.30534
   A14        2.14820  -0.00005  -0.00047  -0.00024  -0.00069   2.14751
   A15        1.82992   0.00002   0.00058  -0.00017   0.00037   1.83030
   A16        1.92050   0.00007  -0.00142   0.00107  -0.00035   1.92015
   A17        2.23979   0.00005   0.00136  -0.00068   0.00067   2.24046
   A18        2.12281  -0.00011   0.00004  -0.00034  -0.00031   2.12250
   A19        1.89639  -0.00036  -0.00038  -0.00082  -0.00119   1.89520
   A20        2.19232   0.00010  -0.00003  -0.00017  -0.00020   2.19212
   A21        2.19438   0.00027   0.00042   0.00099   0.00140   2.19578
   A22        1.92670   0.00022  -0.00103   0.00138   0.00033   1.92703
   A23        2.15903  -0.00006   0.00104  -0.00064   0.00037   2.15940
   A24        2.19745  -0.00016   0.00008  -0.00075  -0.00070   2.19675
   A25        1.85125   0.00006   0.00237  -0.00147   0.00083   1.85209
   A26        2.21280  -0.00014  -0.00122  -0.00059  -0.00176   2.21104
   A27        2.21850   0.00008  -0.00116   0.00208   0.00091   2.21941
   A28        1.93539   0.00003   0.00005   0.00005   0.00010   1.93548
   A29        1.93471   0.00000  -0.00013   0.00014   0.00001   1.93472
   A30        1.93400   0.00000   0.00008  -0.00012  -0.00004   1.93396
   A31        1.88963  -0.00003  -0.00016  -0.00036  -0.00052   1.88911
   A32        1.88555   0.00000   0.00009   0.00020   0.00030   1.88585
   A33        1.88269   0.00000   0.00007   0.00009   0.00016   1.88285
   A34        1.96949  -0.00007   0.00071   0.00062   0.00105   1.97054
   A35        1.91344   0.00001  -0.00007  -0.00010  -0.00009   1.91334
   A36        1.91072   0.00006  -0.00010  -0.00019  -0.00021   1.91050
   A37        1.90147   0.00003  -0.00014  -0.00012  -0.00017   1.90130
   A38        1.89090  -0.00003  -0.00032  -0.00017  -0.00040   1.89050
   A39        1.87537  -0.00001  -0.00012  -0.00006  -0.00023   1.87514
   A40        1.93884  -0.00020  -0.00003  -0.00030  -0.00052   1.93833
   A41        1.94048  -0.00010   0.00001   0.00000  -0.00001   1.94047
   A42        1.90473   0.00012  -0.00031  -0.00073  -0.00091   1.90382
   A43        1.90254   0.00017   0.00047   0.00055   0.00109   1.90363
   A44        1.89072   0.00001  -0.00051   0.00043  -0.00003   1.89069
   A45        1.88510   0.00001   0.00036   0.00007   0.00040   1.88549
   A46        2.10267   0.00004  -0.00031  -0.00033  -0.00082   2.10185
   A47        2.04159   0.00010   0.00038   0.00075   0.00067   2.04226
   A48        2.13820  -0.00015  -0.00014  -0.00021   0.00018   2.13837
   A49        1.81408   0.00037   0.00077   0.00078   0.00231   1.81638
   A50        1.83298   0.00023   0.00144  -0.00303  -0.00126   1.83172
   A51        1.93852   0.00005   0.00018   0.00020   0.00037   1.93890
   A52        1.92230   0.00001  -0.00011   0.00017   0.00006   1.92237
   A53        1.94201   0.00000   0.00001  -0.00005  -0.00004   1.94197
   A54        1.88630  -0.00003  -0.00008  -0.00012  -0.00020   1.88610
   A55        1.89089  -0.00002   0.00010  -0.00016  -0.00007   1.89082
   A56        1.88192  -0.00001  -0.00009  -0.00006  -0.00015   1.88177
   A57        1.97927   0.00000  -0.00124  -0.00072  -0.00171   1.97756
   A58        1.90080   0.00000   0.00027   0.00012   0.00034   1.90114
   A59        1.90693  -0.00003   0.00023   0.00001   0.00015   1.90708
   A60        1.90355   0.00002   0.00034   0.00032   0.00059   1.90414
   A61        1.91207   0.00001   0.00028   0.00046   0.00066   1.91273
   A62        1.85723  -0.00001   0.00020  -0.00016   0.00007   1.85731
   A63        2.32513   0.00020  -0.00125  -0.00036  -0.00130   2.32383
   A64        2.13254  -0.00006   0.00089   0.00084   0.00142   2.13396
   A65        1.82534  -0.00014   0.00037  -0.00047  -0.00011   1.82523
   A66        1.92172   0.00015  -0.00121   0.00159   0.00031   1.92202
   A67        2.24361   0.00007   0.00141  -0.00066   0.00078   2.24438
   A68        2.11724  -0.00021  -0.00024  -0.00085  -0.00106   2.11618
   A69        1.90101  -0.00029  -0.00029  -0.00082  -0.00107   1.89994
   A70        2.18923   0.00000  -0.00018  -0.00032  -0.00053   2.18870
   A71        2.19244   0.00029   0.00045   0.00120   0.00162   2.19406
   A72        1.92183   0.00020  -0.00151   0.00155   0.00014   1.92197
   A73        2.18036  -0.00011   0.00145  -0.00164  -0.00024   2.18012
   A74        2.18016  -0.00010   0.00002   0.00006   0.00003   2.18019
   A75        1.85485   0.00007   0.00264  -0.00184   0.00074   1.85559
   A76        2.20240  -0.00008  -0.00295  -0.00123  -0.00366   2.19875
   A77        2.20232   0.00000  -0.00036   0.00245   0.00164   2.20396
   A78        1.94150  -0.00001   0.00004  -0.00005  -0.00001   1.94148
   A79        1.94131   0.00001  -0.00006   0.00006   0.00000   1.94131
   A80        1.92545  -0.00001  -0.00002  -0.00010  -0.00011   1.92534
   A81        1.88971   0.00000   0.00004   0.00009   0.00012   1.88983
   A82        1.87724   0.00001  -0.00002   0.00004   0.00001   1.87725
   A83        1.88646   0.00000   0.00003  -0.00003   0.00000   1.88645
   A84        1.95789  -0.00006   0.00012  -0.00019  -0.00024   1.95765
   A85        1.90838   0.00000  -0.00012   0.00008   0.00000   1.90838
   A86        1.90632  -0.00001  -0.00008  -0.00022  -0.00025   1.90606
   A87        1.91290   0.00004  -0.00004   0.00034   0.00035   1.91325
   A88        1.91965   0.00005   0.00010   0.00021   0.00036   1.92001
   A89        1.85587  -0.00002   0.00001  -0.00022  -0.00023   1.85564
   A90        2.30183   0.00002  -0.00044   0.00031  -0.00028   2.30155
   A91        2.15554   0.00010   0.00013   0.00007   0.00032   2.15586
   A92        1.82578  -0.00011   0.00030  -0.00037  -0.00004   1.82575
   A93        1.92198   0.00020  -0.00144   0.00179   0.00035   1.92233
   A94        2.24608   0.00003   0.00159  -0.00090   0.00069   2.24677
   A95        2.11507  -0.00023  -0.00017  -0.00087  -0.00104   2.11403
   A96        1.89859  -0.00032  -0.00013  -0.00101  -0.00116   1.89743
   A97        2.19169   0.00003  -0.00024  -0.00015  -0.00038   2.19131
   A98        2.19274   0.00029   0.00036   0.00120   0.00158   2.19432
   A99        1.92025   0.00023  -0.00145   0.00212   0.00063   1.92088
   A100       2.18174  -0.00008   0.00168  -0.00147   0.00023   2.18197
   A101       2.18089  -0.00016  -0.00027  -0.00064  -0.00089   2.18000
   A102       1.85812   0.00001   0.00272  -0.00252   0.00024   1.85836
   A103       2.21945   0.00020  -0.00178   0.00244   0.00054   2.21999
   A104       2.19372  -0.00022  -0.00185  -0.00012  -0.00181   2.19190
   A105       1.74693   0.00050   0.00623  -0.00030   0.00725   1.75418
   A106       2.17249  -0.00059  -0.00974   0.00870   0.00008   2.17258
   A107       2.19488   0.00004  -0.00695  -0.00080  -0.00637   2.18851
   A108       2.09744  -0.00020  -0.00039  -0.00222  -0.00295   2.09449
   A109       2.12777   0.00014   0.00039   0.00019   0.00073   2.12850
   A110       2.11305   0.00000   0.00043  -0.00020   0.00018   2.11323
   A111       2.04225  -0.00014  -0.00086  -0.00002  -0.00094   2.04131
   A112       2.34042   0.00023  -0.00322   0.00440   0.00074   2.34116
   A113       2.14459   0.00073   0.00140   0.00184   0.00369   2.14829
   A114       2.07100  -0.00037  -0.00058  -0.00112  -0.00191   2.06909
   A115       2.06738  -0.00037  -0.00098  -0.00084  -0.00204   2.06534
   A116       1.97837   0.00013   0.00154   0.00078   0.00302   1.98140
   A117       1.90296   0.00053   0.00047   0.00248   0.00293   1.90589
   A118       1.90033  -0.00031  -0.00059  -0.00033  -0.00123   1.89910
   A119       1.82316  -0.00054   0.00012  -0.00248  -0.00257   1.82059
   A120       1.95181   0.00018  -0.00133   0.00028  -0.00125   1.95056
   A121       1.90454   0.00002  -0.00022  -0.00077  -0.00091   1.90362
   A122       2.09180  -0.00040  -0.00054   0.00089   0.00105   2.09285
   A123       2.03704  -0.00030  -0.00107  -0.00009  -0.00100   2.03604
   A124       2.15038   0.00077   0.00138   0.00015   0.00167   2.15205
   A125       2.12412   0.00102  -0.00543   0.00079  -0.00469   2.11944
   A126       2.06245  -0.00028   0.00071  -0.00016   0.00058   2.06303
   A127       2.16142   0.00055   0.00046   0.00031   0.00079   2.16222
   A128       2.03710  -0.00017   0.00033   0.00080   0.00115   2.03825
   A129       1.91390  -0.00007   0.00012   0.00015   0.00027   1.91416
   A130       1.89550   0.00019   0.00007   0.00084   0.00091   1.89641
   A131       1.90281  -0.00045  -0.00013  -0.00035  -0.00048   1.90233
   A132       1.91289  -0.00008  -0.00024   0.00023  -0.00001   1.91288
   A133       1.93092   0.00030   0.00043   0.00023   0.00066   1.93158
   A134       1.90742   0.00010  -0.00026  -0.00109  -0.00134   1.90607
   A135       1.90339   0.00011   0.00049   0.00038   0.00087   1.90427
   A136       1.90354  -0.00008  -0.00018  -0.00031  -0.00049   1.90305
   A137       1.97760  -0.00011  -0.00020  -0.00058  -0.00078   1.97681
   A138       1.87682   0.00002   0.00023   0.00010   0.00032   1.87714
   A139       1.89309   0.00002  -0.00012   0.00035   0.00023   1.89332
   A140       1.90680   0.00005  -0.00019   0.00010  -0.00010   1.90670
   A141       1.67513  -0.00014   0.00336  -0.00421  -0.00046   1.67467
   A142       1.52605  -0.00016   0.00388  -0.00386   0.00041   1.52646
   A143       1.66701  -0.00018  -0.00186  -0.00343  -0.00519   1.66182
   A144       1.65292   0.00014   0.00035  -0.00207  -0.00186   1.65106
   A145       1.68572  -0.00010   0.00339  -0.00023   0.00364   1.68936
   A146       1.59998  -0.00037  -0.00002  -0.00053   0.00006   1.60004
   A147       1.50173   0.00007   0.00012   0.00408   0.00391   1.50564
   A148       1.46985   0.00027  -0.00097   0.00430   0.00347   1.47332
   A149       1.51703  -0.00006  -0.00156   0.00566   0.00429   1.52131
   A150       1.61593   0.00010  -0.00261   0.00306   0.00070   1.61662
   A151       1.47077   0.00060  -0.00394  -0.00319  -0.00702   1.46376
   A152       1.46295  -0.00012  -0.00387   0.00283  -0.00081   1.46214
   A153       3.12872   0.00102   0.02134  -0.00720   0.01439   3.14311
   A154       3.17686  -0.00006   0.00348  -0.00014   0.00345   3.18031
   A155       3.32805   0.00000   0.00371  -0.00628  -0.00232   3.32573
   A156       3.19306  -0.00034   0.00202  -0.00729  -0.00478   3.18828
   A157       3.38062   0.00039   0.00295  -0.00138   0.00152   3.38214
   A158       2.99850   0.00010   0.00404   0.00047   0.00444   3.00294
   A159       3.08834   0.00020  -0.00352  -0.00499  -0.00815   3.08019
   A160       3.29214  -0.00052   0.00513  -0.00181   0.00317   3.29531
    D1        3.11732  -0.00003  -0.00144  -0.00063  -0.00207   3.11526
    D2        1.01097   0.00001  -0.00075  -0.00044  -0.00120   1.00977
    D3       -1.01359   0.00003  -0.00099  -0.00025  -0.00123  -1.01482
    D4        1.02725  -0.00005  -0.00153  -0.00072  -0.00225   1.02500
    D5       -1.07910   0.00000  -0.00085  -0.00052  -0.00138  -1.08049
    D6       -3.10367   0.00001  -0.00108  -0.00034  -0.00141  -3.10507
    D7       -1.08199  -0.00004  -0.00161  -0.00059  -0.00219  -1.08418
    D8        3.09485   0.00000  -0.00092  -0.00039  -0.00133   3.09352
    D9        1.07028   0.00002  -0.00116  -0.00020  -0.00135   1.06893
   D10       -2.13445   0.00004   0.00136  -0.00322  -0.00188  -2.13633
   D11        1.01646   0.00007   0.00095  -0.00163  -0.00069   1.01577
   D12       -0.01184  -0.00002   0.00063  -0.00335  -0.00272  -0.01457
   D13        3.13907   0.00001   0.00021  -0.00176  -0.00154   3.13753
   D14        2.00369  -0.00002   0.00083  -0.00337  -0.00257   2.00113
   D15       -1.12858   0.00001   0.00042  -0.00178  -0.00138  -1.12996
   D16       -3.12859  -0.00004  -0.00261   0.00438   0.00182  -3.12677
   D17        0.02728   0.00003  -0.00007   0.00044   0.00039   0.02768
   D18        0.00493  -0.00007  -0.00225   0.00300   0.00079   0.00572
   D19       -3.12238   0.00000   0.00029  -0.00094  -0.00064  -3.12302
   D20        3.13172  -0.00001   0.00020  -0.00140  -0.00121   3.13051
   D21       -0.02369   0.00001   0.00088  -0.00140  -0.00053  -0.02421
   D22       -0.00272   0.00002  -0.00011  -0.00018  -0.00030  -0.00302
   D23        3.12506   0.00003   0.00056  -0.00018   0.00038   3.12544
   D24       -0.00534   0.00009   0.00374  -0.00473  -0.00099  -0.00633
   D25        3.10013   0.00009   0.00267  -0.00428  -0.00162   3.09852
   D26        3.12310   0.00003   0.00141  -0.00110   0.00033   3.12343
   D27       -0.05462   0.00003   0.00033  -0.00065  -0.00029  -0.05491
   D28       -0.00055   0.00004   0.00254  -0.00284  -0.00032  -0.00087
   D29       -3.13881  -0.00001  -0.00011   0.00062   0.00051  -3.13830
   D30       -3.12831   0.00003   0.00186  -0.00283  -0.00098  -3.12929
   D31        0.01661  -0.00002  -0.00079   0.00063  -0.00016   0.01645
   D32        0.00354  -0.00008  -0.00378   0.00458   0.00080   0.00433
   D33       -3.10178  -0.00007  -0.00276   0.00420   0.00150  -3.10028
   D34       -3.14147  -0.00003  -0.00105   0.00102  -0.00005  -3.14152
   D35        0.03640  -0.00001  -0.00003   0.00064   0.00065   0.03705
   D36        1.97316   0.00001   0.00527   0.00934   0.01487   1.98803
   D37       -2.62828  -0.00011   0.00989   0.00886   0.01859  -2.60969
   D38        0.36277   0.00041   0.00476   0.01067   0.01542   0.37819
   D39       -1.11518  -0.00019   0.00879   0.01432   0.02303  -1.09216
   D40       -1.21196   0.00000   0.00405   0.00979   0.01410  -1.19786
   D41        0.46978  -0.00012   0.00867   0.00932   0.01782   0.48761
   D42       -2.82236   0.00040   0.00354   0.01113   0.01465  -2.80771
   D43        1.98288  -0.00020   0.00757   0.01478   0.02226   2.00514
   D44        1.06734  -0.00004  -0.00158  -0.00325  -0.00483   1.06251
   D45       -3.09313  -0.00003  -0.00132  -0.00306  -0.00441  -3.09754
   D46       -1.03998   0.00000  -0.00157  -0.00331  -0.00486  -1.04484
   D47       -1.03214  -0.00002  -0.00132  -0.00292  -0.00424  -1.03638
   D48        1.09058  -0.00002  -0.00107  -0.00273  -0.00382   1.08676
   D49       -3.13945   0.00002  -0.00132  -0.00298  -0.00428   3.13945
   D50       -3.12197  -0.00002  -0.00137  -0.00305  -0.00442  -3.12639
   D51       -0.99926  -0.00001  -0.00112  -0.00286  -0.00400  -1.00325
   D52        1.05390   0.00002  -0.00137  -0.00311  -0.00446   1.04944
   D53       -1.06522  -0.00004  -0.00071  -0.00015  -0.00083  -1.06605
   D54        1.05686  -0.00003  -0.00012   0.00034   0.00019   1.05706
   D55        3.13444  -0.00001   0.00013  -0.00003   0.00010   3.13454
   D56        3.08850  -0.00003  -0.00100  -0.00035  -0.00129   3.08721
   D57       -1.07260  -0.00002  -0.00040   0.00015  -0.00026  -1.07287
   D58        1.00498   0.00000  -0.00015  -0.00023  -0.00036   1.00462
   D59        1.05336  -0.00003  -0.00060  -0.00011  -0.00070   1.05266
   D60       -3.10774  -0.00002  -0.00001   0.00038   0.00032  -3.10742
   D61       -1.03016   0.00001   0.00024   0.00001   0.00023  -1.02993
   D62       -0.89270  -0.00008   0.00528  -0.00659  -0.00146  -0.89416
   D63        2.20890  -0.00022   0.00060  -0.00103  -0.00057   2.20834
   D64       -3.03681   0.00007   0.00496  -0.00678  -0.00185  -3.03866
   D65        0.06479  -0.00008   0.00027  -0.00121  -0.00096   0.06383
   D66        1.19918  -0.00004   0.00456  -0.00740  -0.00291   1.19627
   D67       -1.98240  -0.00019  -0.00013  -0.00183  -0.00202  -1.98442
   D68        2.97231  -0.00005  -0.00163  -0.00434  -0.00609   2.96622
   D69       -0.12702   0.00009   0.00326  -0.01025  -0.00704  -0.13406
   D70       -2.98494   0.00056   0.01116  -0.00041   0.01080  -2.97414
   D71        0.11579   0.00042   0.00644   0.00528   0.01168   0.12747
   D72       -0.00868  -0.00026  -0.00261   0.00894   0.00640  -0.00228
   D73       -0.12992  -0.00017   0.00127  -0.00141  -0.00060  -0.13052
   D74        2.33665  -0.00039  -0.00720   0.01254   0.00586   2.34252
   D75       -1.04522  -0.00001  -0.00028   0.00103   0.00074  -1.04447
   D76        1.07768   0.00001  -0.00047   0.00105   0.00060   1.07828
   D77        3.09966  -0.00001   0.00004   0.00093   0.00096   3.10062
   D78       -3.13439  -0.00001  -0.00022   0.00094   0.00072  -3.13367
   D79       -1.01149   0.00002  -0.00041   0.00096   0.00057  -1.01092
   D80        1.01049  -0.00001   0.00011   0.00084   0.00093   1.01142
   D81        1.06286   0.00000  -0.00003   0.00093   0.00089   1.06375
   D82       -3.09742   0.00002  -0.00023   0.00095   0.00074  -3.09668
   D83       -1.07544  -0.00001   0.00029   0.00083   0.00110  -1.07434
   D84       -0.08720   0.00000  -0.00001   0.00098   0.00100  -0.08620
   D85        3.03095   0.00004   0.00033   0.00150   0.00188   3.03283
   D86       -2.20856  -0.00001   0.00023   0.00108   0.00129  -2.20727
   D87        0.90959   0.00003   0.00056   0.00160   0.00216   0.91175
   D88        2.04826  -0.00002  -0.00036   0.00083   0.00049   2.04875
   D89       -1.11678   0.00002  -0.00003   0.00135   0.00137  -1.11541
   D90        3.11639   0.00002  -0.00088   0.00124   0.00044   3.11683
   D91        0.01273   0.00000   0.00073  -0.00103  -0.00027   0.01245
   D92       -0.00470  -0.00001  -0.00118   0.00077  -0.00034  -0.00505
   D93       -3.10836  -0.00004   0.00043  -0.00150  -0.00106  -3.10942
   D94       -3.11729  -0.00004   0.00096  -0.00182  -0.00092  -3.11821
   D95       -0.00843  -0.00001  -0.00005   0.00011   0.00005  -0.00839
   D96        0.00665   0.00000   0.00119  -0.00143  -0.00028   0.00637
   D97        3.11551   0.00002   0.00018   0.00050   0.00069   3.11619
   D98        0.00103   0.00001   0.00072   0.00016   0.00084   0.00187
   D99       -2.91929   0.00003   0.00363   0.00269   0.00629  -2.91299
   D100       3.10791   0.00004  -0.00072   0.00224   0.00153   3.10944
   D101       0.18759   0.00006   0.00220   0.00477   0.00699   0.19458
   D102      -0.00637   0.00001  -0.00080   0.00160   0.00082  -0.00555
   D103       3.09304   0.00000  -0.00185   0.00101  -0.00079   3.09226
   D104      -3.11516  -0.00001   0.00022  -0.00030  -0.00010  -3.11525
   D105      -0.01574  -0.00002  -0.00083  -0.00088  -0.00170  -0.01744
   D106       0.00328  -0.00001   0.00007  -0.00108  -0.00100   0.00228
   D107       2.92361  -0.00004  -0.00326  -0.00422  -0.00735   2.91626
   D108      -3.09614   0.00000   0.00108  -0.00044   0.00062  -3.09553
   D109      -0.17581  -0.00003  -0.00225  -0.00358  -0.00574  -0.18155
   D110      -0.56681   0.00003   0.00946  -0.00040   0.00899  -0.55782
   D111      -2.10441   0.00022   0.00372   0.00400   0.00826  -2.09615
   D112       1.10384  -0.00019   0.00817  -0.00408   0.00376   1.10760
   D113       2.71787  -0.00007   0.00542  -0.00087   0.00455   2.72243
   D114       2.83886   0.00004   0.01265   0.00328   0.01583   2.85468
   D115       1.30126   0.00024   0.00692   0.00768   0.01510   1.31636
   D116      -1.77367  -0.00018   0.01137  -0.00040   0.01059  -1.76308
   D117      -0.15964  -0.00006   0.00862   0.00281   0.01139  -0.14825
   D118      -1.05385  -0.00001  -0.00083  -0.00090  -0.00172  -1.05557
   D119       3.10342  -0.00002  -0.00077  -0.00126  -0.00201   3.10141
   D120       1.07919   0.00001  -0.00068  -0.00091  -0.00160   1.07759
   D121       1.05429   0.00000  -0.00079  -0.00078  -0.00158   1.05271
   D122      -1.07163  -0.00001  -0.00074  -0.00114  -0.00187  -1.07349
   D123      -3.09586   0.00001  -0.00064  -0.00080  -0.00145  -3.09731
   D124      -3.13566   0.00000  -0.00081  -0.00085  -0.00166  -3.13732
   D125       1.02161  -0.00001  -0.00075  -0.00121  -0.00195   1.01967
   D126      -1.00262   0.00001  -0.00066  -0.00086  -0.00153  -1.00415
   D127       0.35597  -0.00004  -0.00174  -0.00594  -0.00769   0.34827
   D128      -2.77620  -0.00004  -0.00045  -0.00820  -0.00865  -2.78485
   D129       2.47929  -0.00005  -0.00184  -0.00574  -0.00760   2.47169
   D130      -0.65287  -0.00005  -0.00055  -0.00800  -0.00856  -0.66143
   D131      -1.76947  -0.00002  -0.00179  -0.00568  -0.00746  -1.77693
   D132       1.38155  -0.00002  -0.00050  -0.00794  -0.00842   1.37313
   D133      -3.12452   0.00000   0.00097  -0.00274  -0.00173  -3.12625
   D134       0.00583  -0.00004  -0.00070  -0.00090  -0.00160   0.00423
   D135       0.00895   0.00000  -0.00013  -0.00079  -0.00091   0.00805
   D136       3.13930  -0.00004  -0.00181   0.00104  -0.00077   3.13852
   D137       3.12613   0.00003  -0.00082   0.00276   0.00193   3.12805
   D138       0.00292  -0.00002  -0.00062   0.00023  -0.00040   0.00252
   D139      -0.00821   0.00003   0.00018   0.00102   0.00119  -0.00702
   D140      -3.13142  -0.00001   0.00038  -0.00151  -0.00113  -3.13256
   D141      -0.00642  -0.00002   0.00003   0.00029   0.00030  -0.00612
   D142       2.97635  -0.00011  -0.00548  -0.00111  -0.00662   2.96973
   D143      -3.13775   0.00001   0.00155  -0.00138   0.00017  -3.13759
   D144      -0.15498  -0.00008  -0.00396  -0.00278  -0.00675  -0.16173
   D145       0.00460  -0.00004  -0.00018  -0.00088  -0.00106   0.00354
   D146      -3.11127  -0.00001   0.00137  -0.00119   0.00018  -3.11109
   D147       3.12780   0.00000  -0.00038   0.00163   0.00124   3.12904
   D148       0.01192   0.00003   0.00118   0.00131   0.00249   0.01441
   D149       0.00103   0.00004   0.00009   0.00036   0.00047   0.00150
   D150      -2.98475   0.00007   0.00555   0.00143   0.00697  -2.97778
   D151       3.11692   0.00001  -0.00142   0.00066  -0.00075   3.11617
   D152       0.13114   0.00005   0.00403   0.00173   0.00575   0.13689
   D153      -1.47647   0.00015   0.00774   0.00641   0.01444  -1.46203
   D154       0.19426   0.00000   0.01242   0.00174   0.01391   0.20817
   D155       1.68345   0.00012   0.01150   0.00643   0.01790   1.70135
   D156      -3.13201   0.00000   0.00794   0.00854   0.01654  -3.11547
   D157       1.47727   0.00008   0.00162   0.00462   0.00650   1.48378
   D158      -3.13518  -0.00008   0.00630  -0.00005   0.00597  -3.12921
   D159      -1.64599   0.00004   0.00539   0.00464   0.00997  -1.63603
   D160      -0.17827  -0.00008   0.00183   0.00675   0.00860  -0.16967
   D161       0.12277  -0.00028  -0.01062   0.00060  -0.00968   0.11309
   D162      -2.44937  -0.00029   0.00025  -0.00965  -0.00923  -2.45861
   D163       1.74917  -0.00015  -0.00072   0.00134   0.00038   1.74955
   D164       0.07068   0.00004  -0.00417   0.00576   0.00104   0.07172
   D165      -1.43228  -0.00003  -0.00389   0.00162  -0.00289  -1.43517
   D166      -2.89001   0.00007  -0.00082  -0.00072  -0.00160  -2.89161
   D167      -0.67939  -0.00021   0.00861  -0.01297  -0.00407  -0.68346
   D168      -2.35788  -0.00003   0.00516  -0.00854  -0.00341  -2.36129
   D169       2.42235  -0.00009   0.00545  -0.01268  -0.00735   2.41501
   D170       0.96462   0.00000   0.00851  -0.01502  -0.00605   0.95856
   D171       0.89064  -0.00061  -0.00369  -0.00975  -0.01308   0.87756
   D172      -2.26783  -0.00055  -0.00446  -0.01130  -0.01538  -2.28320
   D173       0.08209   0.00001  -0.00196   0.00342   0.00175   0.08383
   D174      -3.08210   0.00007  -0.00669  -0.00281  -0.00934  -3.09144
   D175      -3.04329  -0.00005  -0.00123   0.00492   0.00395  -3.03934
   D176       0.07571   0.00001  -0.00596  -0.00132  -0.00714   0.06857
   D177      -1.15254  -0.00004  -0.00001   0.00070   0.00069  -1.15184
   D178       0.89244   0.00000   0.00044   0.00086   0.00130   0.89374
   D179       3.02035  -0.00006  -0.00007   0.00036   0.00029   3.02065
   D180       1.97298   0.00003  -0.00071  -0.00077  -0.00148   1.97150
   D181      -2.26523   0.00007  -0.00026  -0.00062  -0.00088  -2.26611
   D182      -0.13732   0.00000  -0.00077  -0.00111  -0.00188  -0.13920
   D183       3.01703  -0.00011   0.00671   0.01120   0.01806   3.03509
   D184       1.32339   0.00003   0.00300   0.01223   0.01509   1.33848
   D185      -1.66919  -0.00048   0.00716   0.01063   0.01824  -1.65095
   D186      -0.20402   0.00010   0.00386   0.00723   0.01104  -0.19298
   D187      -1.37001   0.00032  -0.01016   0.00283  -0.00742  -1.37743
   D188       0.65263   0.00008  -0.00879   0.00183  -0.00690   0.64573
   D189       2.72887   0.00023  -0.00908   0.00215  -0.00702   2.72186
   D190       1.79413   0.00026  -0.00545   0.00905   0.00365   1.79778
   D191      -2.46641   0.00001  -0.00408   0.00805   0.00417  -2.46225
   D192      -0.39017   0.00017  -0.00437   0.00838   0.00405  -0.38612
   D193       0.70545  -0.00001   0.00344   0.00078   0.00441   0.70986
   D194      -2.52869   0.00084   0.01537   0.01172   0.02724  -2.50145
   D195      -1.36388  -0.00039   0.00192  -0.00107   0.00089  -1.36299
   D196       1.68517   0.00047   0.01385   0.00986   0.02372   1.70889
   D197       2.86180  -0.00019   0.00278   0.00117   0.00411   2.86590
   D198      -0.37234   0.00067   0.01472   0.01210   0.02694  -0.34540
   D199       0.96832  -0.00067  -0.00194  -0.00578  -0.00765   0.96067
   D200      -2.07445  -0.00152  -0.01465  -0.01744  -0.03192  -2.10637
   D201       0.01345  -0.00047  -0.00367   0.00013  -0.00349   0.00996
   D202      -2.89550  -0.00095  -0.01216  -0.00491  -0.01702  -2.91252
   D203       3.05910   0.00035   0.00868   0.01151   0.02015   3.07925
   D204       0.15015  -0.00013   0.00020   0.00647   0.00662   0.15676
   D205       2.11277  -0.00009  -0.00306   0.00051  -0.00270   2.11007
   D206      -2.64902  -0.00027   0.00061  -0.00277  -0.00183  -2.65084
   D207       0.45324   0.00005  -0.00071   0.00401   0.00286   0.45610
   D208      -1.17406   0.00001   0.00033   0.00085   0.00126  -1.17280
   D209      -2.45321   0.00025   0.00314   0.00635   0.00950  -2.44372
   D210      -0.36330   0.00023   0.00296   0.00723   0.01019  -0.35311
   D211       1.71352   0.00020   0.00262   0.00620   0.00882   1.72234
   D212       0.91792  -0.00021  -0.00529   0.00150  -0.00379   0.91413
   D213       3.00784  -0.00023  -0.00547   0.00237  -0.00310   3.00474
   D214      -1.19853  -0.00026  -0.00582   0.00135  -0.00447  -1.20300
         Item               Value     Threshold  Converged?
 Maximum Force            0.002929     0.000450     NO 
 RMS     Force            0.000296     0.000300     YES
 Maximum Displacement     0.128623     0.001800     NO 
 RMS     Displacement     0.025677     0.001200     NO 
 Predicted change in Energy=-1.720886D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.862152   -2.642134   -3.584916
      2          6           0       -3.173569   -1.254295   -3.653101
      3          6           0       -1.941201   -1.138651   -2.798379
      4          6           0       -1.600257   -0.271110   -1.771270
      5          7           0       -0.827773   -1.982357   -2.941967
      6          6           0        0.125978   -1.608057   -2.027267
      7          7           0       -0.306858   -0.567614   -1.299140
      8          6           0       -5.123710   -1.039882   -0.190185
      9          6           0       -5.835041   -0.021886    0.728388
     10          6           0       -5.268595    1.413247    0.590347
     11          6           0       -3.791849    1.459396    0.974562
     12          8           0       -3.396685    0.966536    2.084072
     13          8           0       -2.949789    1.989903    0.084227
     14          6           0       -2.074983   -4.258655    2.982888
     15          6           0       -0.762669   -3.892416    3.707088
     16          6           0        0.001723   -2.784102    3.031293
     17          6           0       -0.187399   -2.086193    1.847950
     18          7           0        1.154993   -2.214037    3.597827
     19          6           0        1.608690   -1.215573    2.771072
     20          7           0        0.815696   -1.111805    1.695104
     21          6           0        4.918664   -3.769016   -1.404244
     22          6           0        5.317952   -2.390689   -1.974386
     23          6           0        4.309626   -1.324303   -1.640448
     24          6           0        3.327895   -1.251623   -0.662423
     25          7           0        4.192901   -0.118369   -2.349568
     26          6           0        3.168336    0.619877   -1.800214
     27          7           0        2.623334   -0.043929   -0.774130
     28          1           0       -4.764372   -2.648299   -4.207649
     29          1           0       -4.154671   -2.883056   -2.556880
     30          1           0       -3.205624   -3.443793   -3.950781
     31          1           0       -3.878739   -0.482539   -3.326430
     32          1           0       -2.926177   -1.025171   -4.700864
     33          1           0       -2.191779    0.524413   -1.340973
     34          1           0       -0.748412   -2.745571   -3.601097
     35          1           0        1.082820   -2.093278   -1.928208
     36          1           0       -4.055812   -1.106427    0.052499
     37          1           0       -5.219117   -0.747866   -1.245696
     38          1           0       -5.561683   -2.040829   -0.076268
     39          1           0       -6.909855   -0.004867    0.498149
     40          1           0       -5.727768   -0.335785    1.774013
     41          1           0       -5.384198    1.787879   -0.433203
     42          1           0       -5.821822    2.084121    1.262714
     43          1           0       -2.749971   -3.396412    2.929446
     44          1           0       -2.591331   -5.061538    3.520686
     45          1           0       -1.881336   -4.609280    1.961336
     46          1           0       -0.996701   -3.591042    4.739305
     47          1           0       -0.126441   -4.787875    3.781067
     48          1           0       -0.977808   -2.192714    1.124072
     49          1           0        1.564412   -2.478113    4.484974
     50          1           0        2.453121   -0.579395    2.978444
     51          1           0        4.840008   -3.738991   -0.310715
     52          1           0        3.955686   -4.102465   -1.809332
     53          1           0        5.674043   -4.520117   -1.660821
     54          1           0        5.427991   -2.466070   -3.066217
     55          1           0        6.306809   -2.109624   -1.582685
     56          1           0        3.076527   -1.974934    0.095333
     57          1           0        4.759021    0.155092   -3.142904
     58          1           0        2.835651    1.579876   -2.160214
     59          8           0       -0.820171    1.322269    1.112921
     60          1           0       -1.251865    0.980477    1.928025
     61          1           0       -1.688315    1.708727    0.574867
     62          6           0        2.837767    2.650161    1.617104
     63          8           0        2.184261    1.564767    1.669091
     64          7           0        2.249581    3.832052    1.266345
     65          6           0        0.809096    3.968611    1.022443
     66          6           0        0.371017    3.464840   -0.360867
     67          8           0        0.875369    2.392212   -0.837276
     68          7           0       -0.606558    4.158575   -0.974838
     69          1           0        0.261190    3.331617    1.729331
     70          1           0        0.521077    5.012385    1.184167
     71          1           0        2.829290    4.659976    1.198608
     72          1           0       -0.989109    4.970466   -0.500660
     73          6           0       -1.341235    3.672707   -2.160154
     74          1           0       -1.501705    4.499975   -2.858968
     75          1           0       -0.747927    2.894514   -2.643972
     76          1           0       -2.298619    3.247849   -1.837099
     77          6           0        4.312330    2.693763    1.968717
     78          1           0        4.434065    2.466235    3.034452
     79          1           0        4.837289    1.917306    1.403346
     80          1           0        4.776666    3.664094    1.765839
     81         12           0        0.802160    0.513654    0.266272
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0977470      0.0734863      0.0666011
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4528.9818701828 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32527 LenP2D=  116612.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.003118    0.000509   -0.000281 Ang=   0.36 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30326606     A.U. after   11 cycles
            NFock= 11  Conv=0.50D-08     -V/T= 2.0060
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32527 LenP2D=  116612.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000029645    0.000018880   -0.000046820
      3        6           0.000003484    0.000007779   -0.000136190
      4        6           0.000061938   -0.000497018    0.000264218
      5        7          -0.000013757   -0.000017515   -0.000052864
      6        6           0.000233911   -0.000015979    0.000113199
      7        7          -0.000319137    0.000478481   -0.000112525
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000041711    0.000096333    0.000015619
     10        6           0.000014196    0.000133173    0.000037949
     11        6          -0.000073109   -0.000198041   -0.000276980
     12        8           0.000040103   -0.000239575    0.000428216
     13        8          -0.000293540   -0.000149913    0.000021180
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000005735   -0.000025647    0.000037006
     16        6           0.000049906   -0.000073692   -0.000046342
     17        6          -0.000260329    0.000004979    0.000086613
     18        7          -0.000057124   -0.000043673    0.000153917
     19        6           0.000125719   -0.000259778   -0.000137652
     20        7           0.000132544    0.000063431    0.000170191
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000054371    0.000038206   -0.000041600
     23        6          -0.000055261   -0.000017259    0.000009207
     24        6          -0.000030784    0.000179146    0.000023323
     25        7          -0.000113822   -0.000029346   -0.000215009
     26        6          -0.000104603   -0.000332137    0.000216299
     27        7          -0.000306983    0.000273130   -0.000182962
     28        1          -0.000000191    0.000013355    0.000005934
     29        1           0.000007301    0.000005591   -0.000004808
     30        1          -0.000008241    0.000000440    0.000006884
     31        1          -0.000022080   -0.000011641    0.000004530
     32        1           0.000009385   -0.000033516   -0.000019933
     33        1          -0.000112711    0.000075726   -0.000083786
     34        1          -0.000002757    0.000009376   -0.000024980
     35        1           0.000043529    0.000001345    0.000051372
     36        1           0.000007092   -0.000002389    0.000000532
     37        1           0.000006419   -0.000008236    0.000036985
     38        1           0.000001285   -0.000014652   -0.000001953
     39        1          -0.000011285    0.000004973    0.000008749
     40        1           0.000047530   -0.000050712    0.000002422
     41        1          -0.000000453    0.000057806    0.000009752
     42        1           0.000021380    0.000014835   -0.000024212
     43        1           0.000016705    0.000006528   -0.000033452
     44        1          -0.000012205   -0.000008096    0.000004475
     45        1           0.000015310   -0.000000785   -0.000001101
     46        1          -0.000004243    0.000005606    0.000011450
     47        1          -0.000015226   -0.000020982    0.000006551
     48        1          -0.000025782    0.000018154    0.000029277
     49        1           0.000039662   -0.000004204    0.000033269
     50        1           0.000055869    0.000071230   -0.000042546
     51        1           0.000003825   -0.000009183    0.000006978
     52        1           0.000001673    0.000022259    0.000004414
     53        1          -0.000008724    0.000009717    0.000004111
     54        1          -0.000039615    0.000022009    0.000014131
     55        1          -0.000000059   -0.000044054    0.000017552
     56        1           0.000062164    0.000055787   -0.000120696
     57        1          -0.000018161   -0.000036284   -0.000036268
     58        1           0.000053980   -0.000059468    0.000095180
     59        8          -0.000286562    0.000228557    0.000026258
     60        1          -0.000016303    0.000210433   -0.000098078
     61        1           0.000713333    0.000405859    0.000100825
     62        6          -0.000244377   -0.000635757   -0.000329012
     63        8          -0.000712821    0.000956495    0.001346340
     64        7          -0.000071384    0.000176895    0.000345584
     65        6          -0.000173314   -0.000022660   -0.000119940
     66        6           0.000595160   -0.000358779   -0.000081019
     67        8          -0.000575048    0.000964609   -0.000260365
     68        7           0.000056141    0.000026247    0.000108267
     69        1           0.000042849    0.000023641   -0.000057034
     70        1           0.000045139    0.000023557   -0.000035463
     71        1          -0.000008110   -0.000039181   -0.000009451
     72        1          -0.000085537    0.000112884    0.000008127
     73        6           0.000013234   -0.000101846    0.000045305
     74        1           0.000082147   -0.000009060    0.000023978
     75        1           0.000104224   -0.000084922    0.000021098
     76        1          -0.000024203    0.000057930   -0.000231339
     77        6           0.000021472   -0.000047507   -0.000119889
     78        1          -0.000014616    0.000019239    0.000032075
     79        1           0.000028804    0.000001653   -0.000019621
     80        1          -0.000021397    0.000014755    0.000022120
     81       12           0.001483366   -0.001433757   -0.000985859
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001483366 RMS     0.000241759

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001322394 RMS     0.000114945
 Search for a local minimum.
 Step number   7 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4    5
                                                      6    7
 DE= -1.80D-04 DEPred=-1.72D-06 R= 1.05D+02
 TightC=F SS=  1.41D+00  RLast= 1.31D-01 DXNew= 5.5027D-01 3.9363D-01
 Trust test= 1.05D+02 RLast= 1.31D-01 DXMaxT set to 3.94D-01
 ITU=  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00313
     Eigenvalues ---    0.00336   0.00372   0.00459   0.00527   0.00536
     Eigenvalues ---    0.00616   0.00688   0.00711   0.00774   0.00838
     Eigenvalues ---    0.00867   0.01118   0.01178   0.01275   0.01297
     Eigenvalues ---    0.01363   0.01371   0.01373   0.01404   0.01464
     Eigenvalues ---    0.01517   0.01542   0.01627   0.01743   0.01816
     Eigenvalues ---    0.01830   0.01837   0.01924   0.01943   0.02041
     Eigenvalues ---    0.02094   0.02112   0.02131   0.02174   0.02266
     Eigenvalues ---    0.02273   0.02278   0.02335   0.02543   0.02792
     Eigenvalues ---    0.02951   0.03077   0.03377   0.03569   0.03670
     Eigenvalues ---    0.03882   0.03971   0.04122   0.04339   0.04369
     Eigenvalues ---    0.04774   0.05245   0.05342   0.05348   0.05379
     Eigenvalues ---    0.05381   0.05392   0.05418   0.05447   0.05455
     Eigenvalues ---    0.05472   0.05511   0.05515   0.05532   0.06177
     Eigenvalues ---    0.06388   0.06667   0.06898   0.06904   0.07225
     Eigenvalues ---    0.07480   0.07504   0.07579   0.07689   0.08279
     Eigenvalues ---    0.08989   0.09094   0.09099   0.09309   0.09482
     Eigenvalues ---    0.09626   0.09976   0.10143   0.10813   0.11047
     Eigenvalues ---    0.11547   0.11843   0.12292   0.12583   0.12781
     Eigenvalues ---    0.12956   0.13027   0.13133   0.14660   0.14901
     Eigenvalues ---    0.15671   0.15783   0.15973   0.15984   0.15989
     Eigenvalues ---    0.15991   0.15992   0.15997   0.15998   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16003   0.16016   0.16036   0.16394
     Eigenvalues ---    0.16821   0.17700   0.18576   0.20696   0.21339
     Eigenvalues ---    0.21603   0.21801   0.22046   0.22139   0.22431
     Eigenvalues ---    0.22745   0.22818   0.23050   0.23204   0.23456
     Eigenvalues ---    0.23513   0.23999   0.24440   0.24628   0.24781
     Eigenvalues ---    0.24994   0.25009   0.25100   0.27158   0.27678
     Eigenvalues ---    0.27972   0.28061   0.28100   0.28193   0.29440
     Eigenvalues ---    0.30548   0.31063   0.31420   0.31521   0.31685
     Eigenvalues ---    0.32643   0.33594   0.33625   0.33640   0.33681
     Eigenvalues ---    0.33692   0.33753   0.33760   0.33761   0.33803
     Eigenvalues ---    0.33859   0.33970   0.33972   0.33981   0.34024
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34124   0.34164   0.34173   0.34174   0.34194
     Eigenvalues ---    0.34222   0.34236   0.34259   0.34283   0.34311
     Eigenvalues ---    0.34604   0.35046   0.35152   0.36005   0.36286
     Eigenvalues ---    0.36307   0.36315   0.36341   0.36376   0.39116
     Eigenvalues ---    0.39468   0.39836   0.42360   0.42506   0.42676
     Eigenvalues ---    0.45086   0.45159   0.45248   0.45493   0.45593
     Eigenvalues ---    0.45605   0.45673   0.45700   0.48725   0.48799
     Eigenvalues ---    0.48883   0.49073   0.49347   0.54775   0.54962
     Eigenvalues ---    0.55172   0.55700   0.55839   0.71208   0.71737
     Eigenvalues ---    0.748031000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-3.37254179D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.17650    1.37798   -0.72660   -0.94357    0.11569
 Iteration  1 RMS(Cart)=  0.03034245 RMS(Int)=  0.00022202
 Iteration  2 RMS(Cart)=  0.00064225 RMS(Int)=  0.00005526
 New curvilinear step failed, DQL= 1.13D-06 SP=-4.49D-02.
 ITry= 1 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 3.94D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02884005 RMS(Int)=  0.00020270
 Iteration  2 RMS(Cart)=  0.00058933 RMS(Int)=  0.00005360
 New curvilinear step failed, DQL= 9.62D-07 SP=-4.85D-02.
 ITry= 2 IFail=1 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 3.94D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02737618 RMS(Int)=  0.00018520
 Iteration  2 RMS(Cart)=  0.00053973 RMS(Int)=  0.00005207
 New curvilinear step failed, DQL= 8.21D-07 SP=-4.45D-02.
 ITry= 3 IFail=1 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 3.94D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02595754 RMS(Int)=  0.00016951
 Iteration  2 RMS(Cart)=  0.00049350 RMS(Int)=  0.00005064
 New curvilinear step failed, DQL= 7.00D-07 SP=-3.66D-02.
 ITry= 4 IFail=1 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 3.94D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02459211 RMS(Int)=  0.00015557
 Iteration  2 RMS(Cart)=  0.00045058 RMS(Int)=  0.00004932
 New curvilinear step failed, DQL= 5.97D-07 SP=-4.04D-02.
 ITry= 5 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 3.94D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02328943 RMS(Int)=  0.00014330
 Iteration  2 RMS(Cart)=  0.00041091 RMS(Int)=  0.00004810
 New curvilinear step failed, DQL= 5.10D-07 SP=-4.23D-02.
 ITry= 6 IFail=1 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 3.94D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02206082 RMS(Int)=  0.00013263
 Iteration  2 RMS(Cart)=  0.00037448 RMS(Int)=  0.00004698
 New curvilinear step failed, DQL= 4.36D-07 SP=-3.32D-02.
 ITry= 7 IFail=1 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 3.94D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02091948 RMS(Int)=  0.00012344
 Iteration  2 RMS(Cart)=  0.00034115 RMS(Int)=  0.00004594
 New curvilinear step failed, DQL= 3.73D-07 SP=-3.36D-02.
 ITry= 8 IFail=1 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 3.94D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01988052 RMS(Int)=  0.00011557
 Iteration  2 RMS(Cart)=  0.00031086 RMS(Int)=  0.00004497
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00004497
 ITry= 9 IFail=0 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 3.94D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00001   0.00000   0.00000  -7.69430
    Y1        4.79985  -0.00004  -0.00001   0.00000   0.00000   4.79985
    Z1        6.72639  -0.00010  -0.00001   0.00000   0.00000   6.72639
    X8       -9.88387   0.00004  -0.00001   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00008   0.00001   0.00000   0.00000   1.69843
    Z8        0.27722   0.00011  -0.00001   0.00000   0.00000   0.27722
   X14       -4.28478   0.00001  -0.00001   0.00000   0.00000  -4.28478
   Y14        8.00824  -0.00005  -0.00002   0.00000   0.00000   8.00824
   Z14       -5.63729  -0.00001   0.00001   0.00000   0.00000  -5.63729
   X21        8.85527  -0.00008   0.00001   0.00000   0.00000   8.85527
   Y21        7.56518  -0.00002   0.00001   0.00000   0.00000   7.56518
   Z21        2.81231   0.00003   0.00000   0.00000   0.00000   2.81231
    R1        2.93053   0.00005  -0.00002  -0.00007   0.00001   2.93054
    R2        2.07167   0.00000   0.00003   0.00000   0.00001   2.07168
    R3        2.07050   0.00000   0.00000   0.00001   0.00001   2.07050
    R4        2.07659   0.00000  -0.00001   0.00000  -0.00002   2.07657
    R5        2.84255   0.00006   0.00005   0.00012   0.00009   2.84263
    R6        2.06973   0.00002   0.00000   0.00005   0.00001   2.06975
    R7        2.07999  -0.00001   0.00008  -0.00003   0.00007   2.08007
    R8        2.62109   0.00000  -0.00002   0.00022   0.00004   2.62112
    R9        2.65382   0.00007   0.00030  -0.00010   0.00028   2.65411
   R10        2.66156   0.00015  -0.00015  -0.00010  -0.00016   2.66140
   R11        2.04223   0.00003  -0.00022   0.00017  -0.00019   2.04204
   R12        2.59548  -0.00003   0.00011   0.00069   0.00024   2.59572
   R13        1.91156  -0.00001  -0.00005  -0.00003  -0.00005   1.91151
   R14        2.53536   0.00004  -0.00096  -0.00019  -0.00100   2.53436
   R15        2.03600   0.00003  -0.00021   0.00019  -0.00017   2.03583
   R16        4.16151   0.00016   0.01487   0.00598   0.01607   4.17758
   R17        2.91905  -0.00013   0.00009  -0.00008   0.00002   2.91907
   R18        2.07331   0.00001  -0.00014   0.00005  -0.00013   2.07318
   R19        2.07739   0.00004  -0.00005   0.00005  -0.00003   2.07736
   R20        2.07585  -0.00001   0.00002  -0.00002   0.00004   2.07589
   R21        2.92726  -0.00004   0.00040   0.00027   0.00046   2.92772
   R22        2.07743   0.00001  -0.00002   0.00008   0.00000   2.07743
   R23        2.07300  -0.00001   0.00003  -0.00005   0.00002   2.07302
   R24        2.88487  -0.00001  -0.00014   0.00019  -0.00010   2.88477
   R25        2.07127  -0.00001  -0.00003  -0.00003  -0.00004   2.07124
   R26        2.07716   0.00000  -0.00014  -0.00003  -0.00014   2.07701
   R27        2.41270  -0.00034   0.00048  -0.00039   0.00036   2.41306
   R28        2.52347  -0.00006  -0.00031  -0.00024  -0.00035   2.52313
   R29        4.06392  -0.00002   0.00041  -0.00045   0.00030   4.06423
   R30        2.61241   0.00042   0.00380   0.00383   0.00461   2.61701
   R31        2.91580  -0.00001  -0.00003  -0.00003  -0.00002   2.91578
   R32        2.07175  -0.00002  -0.00001  -0.00002   0.00000   2.07175
   R33        2.07049   0.00000   0.00002  -0.00001   0.00003   2.07052
   R34        2.07354   0.00000  -0.00001   0.00000  -0.00003   2.07351
   R35        2.84675  -0.00001  -0.00009  -0.00007  -0.00013   2.84663
   R36        2.07962  -0.00001   0.00006  -0.00006   0.00005   2.07966
   R37        2.08051  -0.00003   0.00009  -0.00010   0.00007   2.08057
   R38        2.62063  -0.00005  -0.00018   0.00035  -0.00016   2.62046
   R39        2.65637   0.00004   0.00059  -0.00035   0.00053   2.65690
   R40        2.65840   0.00008  -0.00067  -0.00036  -0.00078   2.65762
   R41        2.03538   0.00004  -0.00018   0.00010  -0.00016   2.03522
   R42        2.59540  -0.00009   0.00026   0.00061   0.00041   2.59580
   R43        1.91263  -0.00001  -0.00002  -0.00002  -0.00002   1.91261
   R44        2.53344   0.00006  -0.00095  -0.00015  -0.00098   2.53246
   R45        2.03599   0.00001  -0.00019   0.00022  -0.00014   2.03585
   R46        4.08979  -0.00036   0.01462  -0.00200   0.01419   4.10398
   R47        2.91795   0.00002   0.00005   0.00006   0.00007   2.91801
   R48        2.07259  -0.00001   0.00003  -0.00002   0.00002   2.07260
   R49        2.07234   0.00001   0.00002   0.00005   0.00004   2.07239
   R50        2.07059   0.00000  -0.00001   0.00000  -0.00002   2.07058
   R51        2.84428   0.00003  -0.00015   0.00019  -0.00010   2.84419
   R52        2.07860   0.00001   0.00001   0.00004   0.00002   2.07862
   R53        2.07893   0.00000   0.00005   0.00002   0.00006   2.07898
   R54        2.62230  -0.00009  -0.00027   0.00033  -0.00019   2.62211
   R55        2.65286   0.00010   0.00050  -0.00037   0.00043   2.65330
   R56        2.65061   0.00012  -0.00078  -0.00013  -0.00079   2.64983
   R57        2.03579   0.00011  -0.00029   0.00025  -0.00024   2.03555
   R58        2.60243  -0.00015   0.00037   0.00048   0.00047   2.60290
   R59        1.91288  -0.00003   0.00000  -0.00006  -0.00001   1.91287
   R60        2.52864   0.00015  -0.00104   0.00014  -0.00102   2.52763
   R61        2.03694   0.00007  -0.00004   0.00026   0.00001   2.03695
   R62        4.10119  -0.00052   0.01742  -0.00458   0.01652   4.11771
   R63        1.85884   0.00004  -0.00047  -0.00023  -0.00049   1.85835
   R64        2.06364  -0.00025  -0.00284  -0.00158  -0.00312   2.06051
   R65        3.78069  -0.00032   0.00430   0.00205   0.00474   3.78543
   R66        2.39619   0.00031  -0.00046   0.00048  -0.00033   2.39586
   R67        2.58130  -0.00023   0.00006  -0.00040   0.00001   2.58131
   R68        2.86583   0.00003  -0.00028  -0.00012  -0.00031   2.86552
   R69        4.21834  -0.00132  -0.05830  -0.01734  -0.06174   4.15660
   R70        2.77290  -0.00028   0.00141  -0.00079   0.00126   2.77416
   R71        1.91424   0.00003  -0.00003   0.00011  -0.00001   1.91423
   R72        2.90259  -0.00019   0.00065  -0.00123   0.00038   2.90297
   R73        2.07496   0.00003   0.00016   0.00017   0.00020   2.07516
   R74        2.06886  -0.00003  -0.00012   0.00009  -0.00010   2.06876
   R75        2.41402   0.00017  -0.00017   0.00008  -0.00020   2.41382
   R76        2.54509  -0.00012  -0.00047  -0.00028  -0.00052   2.54457
   R77        4.11950  -0.00062  -0.03997  -0.00288  -0.04058   4.07892
   R78        1.91820  -0.00007   0.00010  -0.00018   0.00007   1.91826
   R79        2.79065  -0.00025   0.00032  -0.00045   0.00023   2.79088
   R80        2.06877   0.00001  -0.00005   0.00006  -0.00004   2.06873
   R81        2.06290   0.00000  -0.00012   0.00004  -0.00011   2.06279
   R82        2.07134   0.00011  -0.00001   0.00027   0.00004   2.07139
   R83        2.07214  -0.00003   0.00004  -0.00007   0.00003   2.07217
   R84        2.06846   0.00000   0.00001  -0.00004   0.00000   2.06846
   R85        2.06863  -0.00002  -0.00002  -0.00010  -0.00004   2.06860
    A1        1.92355   0.00002  -0.00018   0.00021  -0.00014   1.92341
    A2        1.93541   0.00000   0.00003   0.00002   0.00001   1.93542
    A3        1.95298   0.00000   0.00001  -0.00004   0.00000   1.95298
    A4        1.88812   0.00000   0.00001   0.00006   0.00004   1.88816
    A5        1.87388  -0.00001   0.00012  -0.00018   0.00011   1.87398
    A6        1.88756   0.00000   0.00000  -0.00008  -0.00001   1.88754
    A7        1.99062   0.00008   0.00059   0.00013   0.00063   1.99125
    A8        1.90880   0.00002  -0.00007   0.00025  -0.00002   1.90878
    A9        1.90493  -0.00005  -0.00030  -0.00014  -0.00034   1.90459
   A10        1.87951  -0.00002   0.00007   0.00012   0.00010   1.87961
   A11        1.91851  -0.00004  -0.00038  -0.00017  -0.00042   1.91810
   A12        1.85662   0.00000   0.00006  -0.00021   0.00002   1.85664
   A13        2.30534   0.00005   0.00031  -0.00003   0.00032   2.30566
   A14        2.14751  -0.00010  -0.00019  -0.00020  -0.00025   2.14727
   A15        1.83030   0.00005  -0.00012   0.00022  -0.00009   1.83021
   A16        1.92015  -0.00014  -0.00026  -0.00021  -0.00031   1.91984
   A17        2.24046   0.00002   0.00054  -0.00022   0.00050   2.24096
   A18        2.12250   0.00012  -0.00029   0.00037  -0.00022   2.12229
   A19        1.89520   0.00008   0.00001  -0.00016  -0.00002   1.89518
   A20        2.19212  -0.00003   0.00034  -0.00021   0.00030   2.19242
   A21        2.19578  -0.00005  -0.00036   0.00038  -0.00029   2.19550
   A22        1.92703  -0.00012  -0.00018  -0.00017  -0.00022   1.92680
   A23        2.15940   0.00003   0.00031  -0.00001   0.00030   2.15971
   A24        2.19675   0.00009  -0.00010   0.00017  -0.00007   2.19667
   A25        1.85209   0.00014   0.00060   0.00035   0.00065   1.85274
   A26        2.21104  -0.00009  -0.00344  -0.00187  -0.00378   2.20726
   A27        2.21941  -0.00005   0.00284   0.00120   0.00305   2.22246
   A28        1.93548   0.00000   0.00001   0.00001   0.00003   1.93552
   A29        1.93472   0.00001   0.00000   0.00011   0.00003   1.93475
   A30        1.93396  -0.00001  -0.00012  -0.00008  -0.00013   1.93383
   A31        1.88911  -0.00001  -0.00002  -0.00027  -0.00009   1.88903
   A32        1.88585   0.00001   0.00004   0.00014   0.00005   1.88590
   A33        1.88285   0.00000   0.00011   0.00008   0.00010   1.88296
   A34        1.97054  -0.00004   0.00003   0.00039   0.00013   1.97067
   A35        1.91334   0.00001   0.00011   0.00001   0.00012   1.91346
   A36        1.91050   0.00003  -0.00020   0.00002  -0.00021   1.91030
   A37        1.90130   0.00003  -0.00002   0.00017   0.00001   1.90131
   A38        1.89050  -0.00004   0.00019  -0.00086   0.00001   1.89051
   A39        1.87514   0.00001  -0.00013   0.00024  -0.00007   1.87507
   A40        1.93833  -0.00002  -0.00123  -0.00026  -0.00126   1.93707
   A41        1.94047   0.00001  -0.00021  -0.00004  -0.00021   1.94026
   A42        1.90382  -0.00003  -0.00005  -0.00066  -0.00021   1.90361
   A43        1.90363   0.00002   0.00022   0.00075   0.00035   1.90398
   A44        1.89069   0.00000   0.00072  -0.00034   0.00065   1.89134
   A45        1.88549   0.00002   0.00063   0.00056   0.00075   1.88624
   A46        2.10185  -0.00012  -0.00084  -0.00066  -0.00103   2.10082
   A47        2.04226   0.00024  -0.00006   0.00126   0.00019   2.04246
   A48        2.13837  -0.00012   0.00088  -0.00084   0.00073   2.13911
   A49        1.81638   0.00028  -0.00076   0.00267  -0.00016   1.81622
   A50        1.83172  -0.00003  -0.00092  -0.00231  -0.00125   1.83048
   A51        1.93890  -0.00004   0.00031  -0.00018   0.00026   1.93916
   A52        1.92237   0.00003  -0.00010   0.00023  -0.00006   1.92230
   A53        1.94197  -0.00002  -0.00003  -0.00007  -0.00004   1.94194
   A54        1.88610   0.00000   0.00010  -0.00020   0.00005   1.88615
   A55        1.89082   0.00003  -0.00027   0.00016  -0.00023   1.89059
   A56        1.88177   0.00000   0.00000   0.00006   0.00002   1.88179
   A57        1.97756   0.00004   0.00001  -0.00060  -0.00016   1.97740
   A58        1.90114  -0.00001   0.00008   0.00013   0.00013   1.90127
   A59        1.90708  -0.00002  -0.00002  -0.00006  -0.00002   1.90706
   A60        1.90414   0.00000  -0.00003   0.00040   0.00006   1.90420
   A61        1.91273  -0.00002  -0.00009   0.00016  -0.00005   1.91268
   A62        1.85731   0.00001   0.00006   0.00001   0.00006   1.85736
   A63        2.32383  -0.00005   0.00031  -0.00064   0.00011   2.32394
   A64        2.13396   0.00001  -0.00059   0.00066  -0.00039   2.13357
   A65        1.82523   0.00004   0.00027   0.00001   0.00027   1.82551
   A66        1.92202  -0.00016  -0.00058  -0.00002  -0.00056   1.92146
   A67        2.24438   0.00007   0.00080   0.00016   0.00082   2.24520
   A68        2.11618   0.00009  -0.00024  -0.00010  -0.00027   2.11592
   A69        1.89994   0.00011  -0.00041  -0.00003  -0.00042   1.89952
   A70        2.18870  -0.00002   0.00009  -0.00018   0.00006   2.18876
   A71        2.19406  -0.00009   0.00029   0.00023   0.00034   2.19440
   A72        1.92197  -0.00018  -0.00030  -0.00018  -0.00036   1.92161
   A73        2.18012   0.00001  -0.00048  -0.00068  -0.00061   2.17952
   A74        2.18019   0.00017   0.00071   0.00094   0.00090   2.18110
   A75        1.85559   0.00018   0.00102   0.00020   0.00107   1.85666
   A76        2.19875  -0.00017  -0.00208  -0.00187  -0.00255   2.19620
   A77        2.20396  -0.00002   0.00095   0.00068   0.00118   2.20514
   A78        1.94148  -0.00002  -0.00013  -0.00012  -0.00015   1.94133
   A79        1.94131   0.00002   0.00026   0.00017   0.00028   1.94160
   A80        1.92534   0.00001  -0.00001   0.00000  -0.00001   1.92533
   A81        1.88983   0.00000  -0.00010   0.00010  -0.00009   1.88974
   A82        1.87725   0.00000   0.00003   0.00002   0.00005   1.87730
   A83        1.88645  -0.00002  -0.00005  -0.00018  -0.00009   1.88636
   A84        1.95765   0.00017  -0.00037   0.00055  -0.00023   1.95742
   A85        1.90838  -0.00004   0.00014  -0.00003   0.00013   1.90851
   A86        1.90606  -0.00004   0.00002  -0.00018  -0.00004   1.90602
   A87        1.91325  -0.00005   0.00013   0.00004   0.00013   1.91338
   A88        1.92001  -0.00008   0.00011  -0.00034   0.00003   1.92005
   A89        1.85564   0.00003   0.00000  -0.00008  -0.00001   1.85563
   A90        2.30155   0.00002  -0.00084   0.00000  -0.00082   2.30073
   A91        2.15586  -0.00004   0.00049   0.00016   0.00051   2.15637
   A92        1.82575   0.00003   0.00034  -0.00015   0.00030   1.82605
   A93        1.92233  -0.00016  -0.00071   0.00012  -0.00069   1.92164
   A94        2.24677   0.00004   0.00075  -0.00017   0.00071   2.24748
   A95        2.11403   0.00012  -0.00007   0.00006  -0.00007   2.11397
   A96        1.89743   0.00018  -0.00037   0.00024  -0.00031   1.89712
   A97        2.19131  -0.00005   0.00025  -0.00028   0.00019   2.19150
   A98        2.19432  -0.00012   0.00010   0.00005   0.00011   2.19443
   A99        1.92088  -0.00024  -0.00052  -0.00027  -0.00057   1.92031
   A100       2.18197   0.00002  -0.00049  -0.00059  -0.00061   2.18136
   A101       2.18000   0.00023   0.00096   0.00084   0.00113   2.18113
   A102       1.85836   0.00020   0.00126   0.00005   0.00127   1.85962
   A103       2.21999   0.00005   0.00050   0.00036   0.00059   2.22058
   A104       2.19190  -0.00025  -0.00158  -0.00104  -0.00179   2.19011
   A105       1.75418   0.00008   0.00161   0.00174   0.00182   1.75600
   A106       2.17258   0.00029   0.01360   0.00470   0.01427   2.18685
   A107       2.18851  -0.00035   0.00025  -0.00635  -0.00133   2.18718
   A108       2.09449  -0.00021  -0.00067  -0.00254  -0.00094   2.09355
   A109       2.12850   0.00001  -0.00080   0.00099  -0.00071   2.12779
   A110       2.11323   0.00002   0.00002  -0.00033   0.00001   2.11324
   A111       2.04131  -0.00003   0.00081  -0.00068   0.00072   2.04203
   A112       2.34116   0.00021   0.01064   0.00501   0.01162   2.35278
   A113       2.14829  -0.00002   0.00117   0.00037   0.00109   2.14938
   A114       2.06909   0.00004  -0.00030  -0.00010  -0.00027   2.06882
   A115       2.06534  -0.00002  -0.00100  -0.00036  -0.00103   2.06431
   A116       1.98140  -0.00022   0.00218  -0.00266   0.00148   1.98288
   A117       1.90589   0.00008  -0.00030   0.00152   0.00000   1.90589
   A118       1.89910  -0.00004  -0.00173   0.00005  -0.00163   1.89747
   A119       1.82059   0.00003   0.00172  -0.00037   0.00168   1.82227
   A120       1.95056   0.00018  -0.00104   0.00127  -0.00073   1.94983
   A121       1.90362  -0.00001  -0.00077   0.00030  -0.00073   1.90290
   A122       2.09285   0.00011  -0.00156   0.00076  -0.00155   2.09130
   A123       2.03604  -0.00006   0.00074  -0.00069   0.00079   2.03683
   A124       2.15205  -0.00005   0.00012   0.00009   0.00033   2.15238
   A125       2.11944   0.00010   0.01221  -0.00043   0.01210   2.13153
   A126       2.06303   0.00004   0.00032   0.00003   0.00033   2.06336
   A127       2.16222  -0.00002   0.00007  -0.00003   0.00007   2.16229
   A128       2.03825  -0.00003  -0.00049   0.00003  -0.00048   2.03778
   A129       1.91416   0.00001   0.00002   0.00022   0.00007   1.91423
   A130       1.89641  -0.00007   0.00009  -0.00021   0.00005   1.89646
   A131       1.90233  -0.00026  -0.00006  -0.00191  -0.00044   1.90189
   A132       1.91288  -0.00001   0.00063  -0.00033   0.00056   1.91344
   A133       1.93158   0.00017   0.00019   0.00171   0.00053   1.93211
   A134       1.90607   0.00015  -0.00087   0.00048  -0.00077   1.90530
   A135       1.90427  -0.00002   0.00003   0.00016   0.00006   1.90432
   A136       1.90305   0.00005  -0.00024   0.00013  -0.00022   1.90283
   A137       1.97681  -0.00003   0.00012  -0.00052   0.00001   1.97683
   A138       1.87714  -0.00002   0.00032  -0.00012   0.00030   1.87744
   A139       1.89332   0.00003  -0.00024   0.00041  -0.00016   1.89316
   A140       1.90670  -0.00001   0.00003  -0.00005   0.00003   1.90673
   A141       1.67467   0.00002  -0.00972  -0.00066  -0.00995   1.66471
   A142       1.52646  -0.00011  -0.00748  -0.00224  -0.00793   1.51852
   A143       1.66182  -0.00013  -0.00757  -0.00607  -0.00876   1.65307
   A144       1.65106  -0.00007  -0.00401  -0.00252  -0.00442   1.64664
   A145       1.68936  -0.00007  -0.00878   0.00031  -0.00888   1.68048
   A146       1.60004   0.00008  -0.00344   0.00014  -0.00361   1.59643
   A147       1.50564   0.00007   0.00525   0.00233   0.00583   1.51147
   A148       1.47332   0.00017   0.00534   0.00487   0.00633   1.47966
   A149       1.52131   0.00006   0.00844   0.00408   0.00916   1.53047
   A150       1.61662   0.00006   0.01080   0.00319   0.01135   1.62798
   A151       1.46376  -0.00002   0.00755  -0.00290   0.00689   1.47064
   A152       1.46214  -0.00003   0.00836   0.00116   0.00851   1.47066
   A153       3.14311   0.00023   0.00097   0.00946   0.00279   3.14590
   A154       3.18031   0.00009  -0.00447   0.00167  -0.00412   3.17619
   A155       3.32573  -0.00005  -0.01373  -0.00318  -0.01438   3.31135
   A156       3.18828  -0.00024  -0.01505  -0.00832  -0.01669   3.17159
   A157       3.38214  -0.00006   0.00108  -0.00507  -0.00004   3.38210
   A158       3.00294   0.00007  -0.00281   0.00287  -0.00221   3.00073
   A159       3.08019   0.00003   0.00132  -0.00415   0.00052   3.08071
   A160       3.29531  -0.00002  -0.01469  -0.00047  -0.01475   3.28056
    D1        3.11526   0.00003   0.00165  -0.00129   0.00138   3.11664
    D2        1.00977  -0.00002   0.00120  -0.00171   0.00085   1.01062
    D3       -1.01482   0.00000   0.00134  -0.00152   0.00103  -1.01379
    D4        1.02500   0.00002   0.00172  -0.00152   0.00142   1.02642
    D5       -1.08049  -0.00003   0.00128  -0.00194   0.00088  -1.07960
    D6       -3.10507  -0.00001   0.00141  -0.00175   0.00106  -3.10401
    D7       -1.08418   0.00002   0.00169  -0.00141   0.00142  -1.08275
    D8        3.09352  -0.00002   0.00125  -0.00183   0.00089   3.09441
    D9        1.06893  -0.00001   0.00138  -0.00164   0.00107   1.07000
   D10       -2.13633  -0.00011  -0.00338  -0.00752  -0.00489  -2.14122
   D11        1.01577  -0.00008  -0.00178  -0.00528  -0.00285   1.01292
   D12       -0.01457  -0.00004  -0.00303  -0.00703  -0.00444  -0.01900
   D13        3.13753  -0.00001  -0.00143  -0.00480  -0.00239   3.13514
   D14        2.00113  -0.00007  -0.00312  -0.00730  -0.00458   1.99655
   D15       -1.12996  -0.00005  -0.00152  -0.00507  -0.00254  -1.13250
   D16       -3.12677  -0.00002   0.00148  -0.00148   0.00118  -3.12558
   D17        0.02768   0.00007   0.00311   0.00371   0.00386   0.03153
   D18        0.00572  -0.00004   0.00009  -0.00342  -0.00059   0.00513
   D19       -3.12302   0.00004   0.00172   0.00177   0.00208  -3.12094
   D20        3.13051   0.00000  -0.00127  -0.00089  -0.00144   3.12907
   D21       -0.02421   0.00000  -0.00198   0.00009  -0.00196  -0.02618
   D22       -0.00302   0.00002  -0.00004   0.00082   0.00013  -0.00289
   D23        3.12544   0.00002  -0.00075   0.00180  -0.00039   3.12505
   D24       -0.00633   0.00006  -0.00012   0.00478   0.00084  -0.00549
   D25        3.09852  -0.00004  -0.00043  -0.00423  -0.00126   3.09725
   D26        3.12343  -0.00002  -0.00162   0.00000  -0.00161   3.12181
   D27       -0.05491  -0.00012  -0.00193  -0.00902  -0.00372  -0.05862
   D28       -0.00087   0.00002  -0.00003   0.00220   0.00040  -0.00046
   D29       -3.13830   0.00003  -0.00187   0.00278  -0.00132  -3.13962
   D30       -3.12929   0.00002   0.00068   0.00122   0.00092  -3.12837
   D31        0.01645   0.00003  -0.00116   0.00180  -0.00080   0.01565
   D32        0.00433  -0.00005   0.00010  -0.00422  -0.00075   0.00358
   D33       -3.10028   0.00005   0.00056   0.00494   0.00156  -3.09872
   D34       -3.14152  -0.00006   0.00199  -0.00481   0.00102  -3.14051
   D35        0.03705   0.00004   0.00245   0.00435   0.00333   0.04038
   D36        1.98803   0.00006   0.01053  -0.00659   0.00922   1.99725
   D37       -2.60969  -0.00003   0.00120  -0.00649  -0.00009  -2.60977
   D38        0.37819  -0.00001   0.01589  -0.00602   0.01466   0.39285
   D39       -1.09216   0.00003   0.00921  -0.00245   0.00870  -1.08346
   D40       -1.19786  -0.00005   0.01007  -0.01750   0.00659  -1.19127
   D41        0.48761  -0.00014   0.00074  -0.01740  -0.00272   0.48489
   D42       -2.80771  -0.00012   0.01543  -0.01692   0.01203  -2.79567
   D43        2.00514  -0.00009   0.00876  -0.01336   0.00607   2.01120
   D44        1.06251  -0.00002   0.00070  -0.00184   0.00033   1.06284
   D45       -3.09754   0.00000   0.00078  -0.00134   0.00052  -3.09702
   D46       -1.04484   0.00003   0.00058  -0.00102   0.00038  -1.04446
   D47       -1.03638  -0.00002   0.00072  -0.00158   0.00040  -1.03598
   D48        1.08676   0.00000   0.00081  -0.00108   0.00058   1.08734
   D49        3.13945   0.00003   0.00060  -0.00077   0.00044   3.13990
   D50       -3.12639  -0.00002   0.00067  -0.00170   0.00033  -3.12606
   D51       -1.00325  -0.00001   0.00075  -0.00120   0.00052  -1.00273
   D52        1.04944   0.00003   0.00055  -0.00089   0.00038   1.04982
   D53       -1.06605  -0.00001   0.00523  -0.00311   0.00461  -1.06144
   D54        1.05706   0.00001   0.00451  -0.00236   0.00405   1.06111
   D55        3.13454   0.00002   0.00513  -0.00211   0.00471   3.13926
   D56        3.08721  -0.00002   0.00508  -0.00351   0.00437   3.09157
   D57       -1.07287   0.00000   0.00435  -0.00276   0.00381  -1.06906
   D58        1.00462   0.00002   0.00497  -0.00251   0.00447   1.00909
   D59        1.05266  -0.00002   0.00513  -0.00342   0.00444   1.05710
   D60       -3.10742   0.00000   0.00441  -0.00267   0.00388  -3.10353
   D61       -1.02993   0.00001   0.00503  -0.00242   0.00455  -1.02538
   D62       -0.89416   0.00010  -0.00738   0.00832  -0.00569  -0.89985
   D63        2.20834   0.00004  -0.00886   0.00167  -0.00848   2.19986
   D64       -3.03866   0.00008  -0.00645   0.00803  -0.00484  -3.04351
   D65        0.06383   0.00002  -0.00792   0.00137  -0.00763   0.05621
   D66        1.19627   0.00004  -0.00772   0.00714  -0.00629   1.18998
   D67       -1.98442  -0.00002  -0.00920   0.00048  -0.00908  -1.99350
   D68        2.96622  -0.00006  -0.00704  -0.00983  -0.00897   2.95725
   D69       -0.13406  -0.00001  -0.00547  -0.00284  -0.00601  -0.14007
   D70       -2.97414   0.00014   0.00634   0.01172   0.00865  -2.96549
   D71        0.12747   0.00008   0.00480   0.00491   0.00575   0.13322
   D72       -0.00228   0.00006   0.00386   0.00813   0.00545   0.00317
   D73       -0.13052   0.00004  -0.00140   0.00490  -0.00048  -0.13101
   D74        2.34252   0.00036   0.02695   0.01340   0.02964   2.37215
   D75       -1.04447  -0.00002   0.00067  -0.00143   0.00037  -1.04411
   D76        1.07828   0.00000   0.00069  -0.00123   0.00043   1.07871
   D77        3.10062  -0.00001   0.00079  -0.00118   0.00056   3.10118
   D78       -3.13367   0.00000   0.00042  -0.00122   0.00018  -3.13349
   D79       -1.01092   0.00001   0.00044  -0.00102   0.00024  -1.01067
   D80        1.01142   0.00000   0.00054  -0.00097   0.00037   1.01179
   D81        1.06375  -0.00001   0.00051  -0.00140   0.00023   1.06397
   D82       -3.09668   0.00000   0.00053  -0.00120   0.00029  -3.09639
   D83       -1.07434  -0.00001   0.00064  -0.00115   0.00041  -1.07393
   D84       -0.08620   0.00000   0.00026   0.00010   0.00029  -0.08591
   D85        3.03283   0.00002  -0.00054   0.00181  -0.00016   3.03267
   D86       -2.20727  -0.00001   0.00018   0.00005   0.00019  -2.20708
   D87        0.91175   0.00001  -0.00062   0.00176  -0.00026   0.91149
   D88        2.04875  -0.00001   0.00018  -0.00028   0.00012   2.04887
   D89       -1.11541   0.00001  -0.00062   0.00143  -0.00034  -1.11575
   D90        3.11683   0.00003  -0.00085   0.00177  -0.00048   3.11635
   D91        0.01245   0.00001  -0.00024   0.00016  -0.00021   0.01224
   D92       -0.00505   0.00001  -0.00014   0.00027  -0.00008  -0.00513
   D93       -3.10942  -0.00001   0.00047  -0.00135   0.00019  -3.10923
   D94       -3.11821  -0.00001   0.00084  -0.00059   0.00071  -3.11749
   D95       -0.00839   0.00000  -0.00029   0.00028  -0.00024  -0.00862
   D96        0.00637   0.00001   0.00024   0.00069   0.00037   0.00675
   D97        3.11619   0.00002  -0.00089   0.00156  -0.00058   3.11562
   D98        0.00187  -0.00003  -0.00002  -0.00114  -0.00025   0.00162
   D99       -2.91299  -0.00001   0.00026   0.00311   0.00085  -2.91214
   D100       3.10944  -0.00001  -0.00054   0.00034  -0.00047   3.10897
   D101       0.19458   0.00002  -0.00027   0.00460   0.00063   0.19521
   D102      -0.00555  -0.00003  -0.00026  -0.00146  -0.00055  -0.00610
   D103       3.09226   0.00002  -0.00209   0.00070  -0.00195   3.09031
   D104      -3.11525  -0.00004   0.00088  -0.00232   0.00041  -3.11484
   D105      -0.01744   0.00001  -0.00095  -0.00017  -0.00099  -0.01843
   D106       0.00228   0.00004   0.00017   0.00157   0.00048   0.00276
   D107       2.91626  -0.00001  -0.00060  -0.00312  -0.00125   2.91501
   D108      -3.09553  -0.00001   0.00203  -0.00053   0.00193  -3.09359
   D109      -0.18155  -0.00006   0.00126  -0.00523   0.00020  -0.18135
   D110      -0.55782   0.00001  -0.02041  -0.00404  -0.02119  -0.57901
   D111      -2.09615   0.00012  -0.01078  -0.00172  -0.01122  -2.10737
   D112       1.10760  -0.00012  -0.02883  -0.01016  -0.03073   1.07687
   D113       2.72243  -0.00006  -0.01760  -0.00691  -0.01899   2.70344
   D114       2.85468   0.00002  -0.01998   0.00120  -0.01972   2.83497
   D115       1.31636   0.00013  -0.01035   0.00352  -0.00975   1.30661
   D116      -1.76308  -0.00011  -0.02839  -0.00492  -0.02926  -1.79234
   D117      -0.14825  -0.00005  -0.01717  -0.00167  -0.01751  -0.16576
   D118      -1.05557   0.00001   0.00026  -0.00011   0.00026  -1.05532
   D119       3.10141  -0.00001   0.00025  -0.00050   0.00015   3.10156
   D120       1.07759   0.00000   0.00017  -0.00029   0.00012   1.07771
   D121       1.05271   0.00002   0.00022   0.00006   0.00024   1.05295
   D122      -1.07349  -0.00001   0.00020  -0.00034   0.00013  -1.07336
   D123      -3.09731   0.00000   0.00012  -0.00013   0.00010  -3.09721
   D124      -3.13732   0.00001   0.00032  -0.00006   0.00030  -3.13702
   D125       1.01967  -0.00001   0.00030  -0.00045   0.00020   1.01986
   D126      -1.00415   0.00000   0.00022  -0.00024   0.00016  -1.00399
   D127       0.34827  -0.00004  -0.00684  -0.00820  -0.00850   0.33977
   D128      -2.78485  -0.00007  -0.00498  -0.01079  -0.00716  -2.79201
   D129       2.47169  -0.00001  -0.00683  -0.00785  -0.00839   2.46330
   D130      -0.66143  -0.00004  -0.00496  -0.01043  -0.00705  -0.66848
   D131      -1.77693  -0.00005  -0.00669  -0.00811  -0.00832  -1.78525
   D132       1.37313  -0.00008  -0.00482  -0.01070  -0.00697   1.36615
   D133      -3.12625  -0.00003   0.00177  -0.00082   0.00158  -3.12467
   D134       0.00423   0.00001  -0.00294   0.00052  -0.00284   0.00139
   D135       0.00805   0.00000   0.00016   0.00140   0.00042   0.00847
   D136       3.13852   0.00004  -0.00454   0.00275  -0.00400   3.13453
   D137       3.12805   0.00002  -0.00163   0.00089  -0.00143   3.12662
   D138       0.00252   0.00001  -0.00055   0.00014  -0.00051   0.00201
   D139      -0.00702   0.00000  -0.00019  -0.00110  -0.00039  -0.00741
   D140      -3.13256  -0.00002   0.00089  -0.00185   0.00052  -3.13203
   D141      -0.00612   0.00000  -0.00008  -0.00120  -0.00030  -0.00643
   D142       2.96973  -0.00003   0.00097  -0.00526  -0.00006   2.96967
   D143      -3.13759  -0.00004   0.00421  -0.00242   0.00371  -3.13387
   D144      -0.16173  -0.00007   0.00525  -0.00649   0.00396  -0.15777
   D145       0.00354   0.00000   0.00014   0.00040   0.00022   0.00376
   D146      -3.11109  -0.00001   0.00196   0.00089   0.00213  -3.10896
   D147       3.12904   0.00002  -0.00093   0.00115  -0.00070   3.12834
   D148       0.01441   0.00001   0.00089   0.00164   0.00121   0.01562
   D149       0.00150   0.00000  -0.00004   0.00047   0.00005   0.00155
   D150      -2.97778  -0.00001  -0.00131   0.00429  -0.00047  -2.97825
   D151       3.11617   0.00000  -0.00188  -0.00004  -0.00189   3.11428
   D152       0.13689   0.00000  -0.00315   0.00377  -0.00241   0.13448
   D153      -1.46203  -0.00009  -0.00314  -0.00439  -0.00406  -1.46609
   D154       0.20817  -0.00008  -0.01354  -0.00532  -0.01463   0.19354
   D155       1.70135   0.00002  -0.00653  -0.00238  -0.00703   1.69432
   D156      -3.11547  -0.00002   0.00081  -0.00178   0.00047  -3.11501
   D157       1.48378  -0.00008  -0.00160  -0.00906  -0.00344   1.48033
   D158      -3.12921  -0.00007  -0.01200  -0.00999  -0.01401   3.13996
   D159      -1.63603   0.00003  -0.00499  -0.00705  -0.00642  -1.64245
   D160      -0.16967  -0.00001   0.00234  -0.00646   0.00108  -0.16859
   D161       0.11309  -0.00018  -0.00060  -0.01260  -0.00308   0.11001
   D162      -2.45861  -0.00006  -0.02204  -0.01014  -0.02438  -2.48299
   D163       1.74955   0.00004   0.00472  -0.00303   0.00415   1.75370
   D164       0.07172   0.00001   0.01519  -0.00215   0.01480   0.08651
   D165      -1.43517  -0.00006   0.00975  -0.00457   0.00886  -1.42631
   D166      -2.89161  -0.00002   0.00211  -0.00521   0.00110  -2.89051
   D167      -0.68346  -0.00003  -0.02446  -0.00389  -0.02523  -0.70869
   D168      -2.36129  -0.00006  -0.01399  -0.00300  -0.01458  -2.37588
   D169       2.41501  -0.00013  -0.01942  -0.00543  -0.02052   2.39448
   D170       0.95856  -0.00009  -0.02707  -0.00606  -0.02828   0.93028
   D171       0.87756  -0.00008  -0.00815  -0.01265  -0.01070   0.86687
   D172      -2.28320  -0.00004  -0.00613  -0.01414  -0.00899  -2.29219
   D173       0.08383   0.00021   0.00313   0.00016   0.00312   0.08696
   D174      -3.09144   0.00016  -0.00304  -0.00281  -0.00363  -3.09507
   D175      -3.03934   0.00017   0.00120   0.00158   0.00149  -3.03785
   D176       0.06857   0.00011  -0.00497  -0.00139  -0.00526   0.06331
   D177      -1.15184  -0.00002  -0.00199   0.00040  -0.00190  -1.15374
   D178       0.89374  -0.00003  -0.00172   0.00042  -0.00163   0.89211
   D179       3.02065  -0.00002  -0.00177   0.00011  -0.00174   3.01890
   D180       1.97150   0.00002  -0.00008  -0.00099  -0.00028   1.97121
   D181      -2.26611   0.00002   0.00019  -0.00097  -0.00001  -2.26612
   D182      -0.13920   0.00002   0.00013  -0.00128  -0.00013  -0.13933
   D183       3.03509   0.00007  -0.00050   0.01913   0.00334   3.03843
   D184       1.33848   0.00016   0.00941   0.01945   0.01336   1.35184
   D185      -1.65095   0.00014  -0.00452   0.01916  -0.00069  -1.65164
   D186      -0.19298   0.00012   0.00227   0.01594   0.00553  -0.18745
   D187      -1.37743   0.00008   0.01218   0.00048   0.01230  -1.36513
   D188       0.64573   0.00003   0.01541  -0.00058   0.01528   0.66101
   D189       2.72186   0.00004   0.01329   0.00070   0.01345   2.73530
   D190       1.79778   0.00013   0.01833   0.00344   0.01902   1.81680
   D191      -2.46225   0.00009   0.02156   0.00238   0.02200  -2.44025
   D192      -0.38612   0.00009   0.01944   0.00366   0.02016  -0.36596
   D193       0.70986   0.00018   0.00564   0.01111   0.00777   0.71763
   D194      -2.50145   0.00005  -0.00119   0.01351   0.00146  -2.49999
   D195      -1.36299   0.00018   0.00376   0.01090   0.00591  -1.35707
   D196       1.70889   0.00005  -0.00307   0.01330  -0.00040   1.70849
   D197       2.86590   0.00009   0.00420   0.01014   0.00616   2.87207
   D198      -0.34540  -0.00004  -0.00264   0.01254  -0.00015  -0.34555
   D199       0.96067  -0.00021  -0.01678  -0.01160  -0.01913   0.94154
   D200      -2.10637  -0.00008  -0.00952  -0.01413  -0.01239  -2.11876
   D201       0.00996  -0.00005   0.00639  -0.00399   0.00560   0.01556
   D202      -2.91252   0.00000   0.00687  -0.00420   0.00603  -2.90649
   D203       3.07925  -0.00018  -0.00075  -0.00147  -0.00104   3.07821
   D204       0.15676  -0.00012  -0.00027  -0.00168  -0.00060   0.15616
   D205       2.11007   0.00003   0.00922  -0.00525   0.00826   2.11832
   D206      -2.65084  -0.00007   0.00269  -0.00703   0.00124  -2.64960
   D207       0.45610   0.00016   0.01590   0.00083   0.01616   0.47226
   D208      -1.17280   0.00010   0.00676  -0.00261   0.00639  -1.16641
   D209      -2.44372  -0.00002   0.00087  -0.00358   0.00015  -2.44357
   D210      -0.35311  -0.00007   0.00170  -0.00398   0.00090  -0.35221
   D211       1.72234  -0.00008   0.00067  -0.00463  -0.00026   1.72207
   D212       0.91413   0.00002   0.00125  -0.00379   0.00049   0.91462
   D213       3.00474  -0.00003   0.00207  -0.00419   0.00124   3.00597
   D214      -1.20300  -0.00003   0.00104  -0.00483   0.00008  -1.20292
         Item               Value     Threshold  Converged?
 Maximum Force            0.001322     0.000450     NO 
 RMS     Force            0.000116     0.000300     YES
 Maximum Displacement     0.108942     0.001800     NO 
 RMS     Displacement     0.019982     0.001200     NO 
 Predicted change in Energy=-9.839529D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.830652   -2.677938   -3.582307
      2          6           0       -3.155742   -1.283263   -3.647748
      3          6           0       -1.924798   -1.156091   -2.792532
      4          6           0       -1.590684   -0.283521   -1.767415
      5          7           0       -0.804029   -1.990451   -2.935090
      6          6           0        0.146990   -1.606005   -2.021564
      7          7           0       -0.294796   -0.568664   -1.295366
      8          6           0       -5.110006   -1.074002   -0.195040
      9          6           0       -5.838621   -0.065247    0.720191
     10          6           0       -5.286636    1.376377    0.588656
     11          6           0       -3.811587    1.434619    0.977517
     12          8           0       -3.417377    0.946311    2.089596
     13          8           0       -2.970238    1.966999    0.087904
     14          6           0       -2.040587   -4.257416    2.993716
     15          6           0       -0.717215   -3.900651    3.702333
     16          6           0        0.040364   -2.788746    3.024920
     17          6           0       -0.163744   -2.080356    1.850429
     18          7           0        1.203143   -2.226378    3.580296
     19          6           0        1.647199   -1.221512    2.755707
     20          7           0        0.839465   -1.107499    1.692464
     21          6           0        4.955547   -3.727418   -1.384755
     22          6           0        5.335737   -2.353284   -1.977710
     23          6           0        4.322065   -1.291607   -1.645183
     24          6           0        3.346361   -1.219692   -0.661232
     25          7           0        4.190829   -0.092021   -2.362933
     26          6           0        3.163278    0.641714   -1.812490
     27          7           0        2.631379   -0.019141   -0.778358
     28          1           0       -4.731702   -2.692178   -4.206607
     29          1           0       -4.122525   -2.922938   -2.555048
     30          1           0       -3.165590   -3.472622   -3.947941
     31          1           0       -3.868812   -0.519016   -3.320551
     32          1           0       -2.909972   -1.050347   -4.695097
     33          1           0       -2.188980    0.506642   -1.336860
     34          1           0       -0.718271   -2.754551   -3.592344
     35          1           0        1.107617   -2.083179   -1.921041
     36          1           0       -4.043318   -1.129837    0.055240
     37          1           0       -5.200738   -0.780998   -1.250674
     38          1           0       -5.538373   -2.079663   -0.086032
     39          1           0       -6.911960   -0.059352    0.482627
     40          1           0       -5.735200   -0.379958    1.765970
     41          1           0       -5.402865    1.752924   -0.434100
     42          1           0       -5.848673    2.038900    1.261870
     43          1           0       -2.713966   -3.393066    2.956521
     44          1           0       -2.551520   -5.063312    3.532207
     45          1           0       -1.862257   -4.600196    1.966744
     46          1           0       -0.935715   -3.607346    4.740290
     47          1           0       -0.082356   -4.798341    3.759684
     48          1           0       -0.964242   -2.178076    1.136588
     49          1           0        1.623993   -2.498808    4.459519
     50          1           0        2.494967   -0.588205    2.957791
     51          1           0        4.889738   -3.683468   -0.290839
     52          1           0        3.990793   -4.074844   -1.773611
     53          1           0        5.714472   -4.475202   -1.640522
     54          1           0        5.433268   -2.441950   -3.069741
     55          1           0        6.326748   -2.058531   -1.601748
     56          1           0        3.103387   -1.940220    0.101714
     57          1           0        4.749121    0.179828   -3.162340
     58          1           0        2.819326    1.595209   -2.179139
     59          8           0       -0.840860    1.300997    1.119958
     60          1           0       -1.272308    0.958598    1.934625
     61          1           0       -1.706932    1.685514    0.580524
     62          6           0        2.798008    2.678521    1.618299
     63          8           0        2.157262    1.585091    1.653802
     64          7           0        2.198066    3.856157    1.273165
     65          6           0        0.757198    3.979207    1.020478
     66          6           0        0.329201    3.466790   -0.363036
     67          8           0        0.839127    2.391909   -0.828014
     68          7           0       -0.649885    4.150489   -0.985196
     69          1           0        0.210667    3.342435    1.728790
     70          1           0        0.461064    5.021630    1.175778
     71          1           0        2.767406    4.692402    1.221748
     72          1           0       -1.037567    4.964739   -0.519227
     73          6           0       -1.379904    3.650792   -2.167789
     74          1           0       -1.542384    4.470986   -2.874404
     75          1           0       -0.782621    2.870335   -2.642856
     76          1           0       -2.335905    3.224473   -1.842499
     77          6           0        4.268991    2.735990    1.982004
     78          1           0        4.384996    2.500673    3.046702
     79          1           0        4.807162    1.970641    1.413917
     80          1           0        4.723650    3.713325    1.791300
     81         12           0        0.804940    0.535457    0.272630
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0977860      0.0735275      0.0666034
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4529.7400633929 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32533 LenP2D=  116628.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989    0.000209   -0.000038   -0.004678 Ang=   0.54 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30334811     A.U. after   11 cycles
            NFock= 11  Conv=0.40D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32533 LenP2D=  116628.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000026845    0.000026965    0.000003069
      3        6           0.000042878    0.000082050   -0.000011677
      4        6           0.000124251   -0.000220644    0.000209179
      5        7          -0.000110111    0.000028487    0.000093898
      6        6           0.000096638    0.000062010    0.000067115
      7        7          -0.000072367   -0.000206725   -0.000573309
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000046892    0.000074429    0.000004443
     10        6          -0.000005029    0.000155886    0.000016987
     11        6          -0.000130140    0.000013594   -0.000312902
     12        8           0.000120098   -0.000367896    0.000545449
     13        8          -0.000285091   -0.000189611    0.000080301
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000007214    0.000002596    0.000043128
     16        6           0.000202112    0.000017401   -0.000330597
     17        6          -0.000120409   -0.000053780    0.000001038
     18        7          -0.000208173    0.000022697    0.000076060
     19        6          -0.000041850   -0.000089146   -0.000244312
     20        7           0.000129101   -0.000821161    0.000859228
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000030310    0.000048080   -0.000031233
     23        6           0.000074578   -0.000032789    0.000176327
     24        6          -0.000086478    0.000045645    0.000303138
     25        7          -0.000027820    0.000129160   -0.000140993
     26        6           0.000146439   -0.000103175    0.000377217
     27        7          -0.001255848   -0.000293053   -0.000978402
     28        1          -0.000000068    0.000025186    0.000003251
     29        1           0.000005955    0.000008586   -0.000009282
     30        1          -0.000012343    0.000006720    0.000016457
     31        1          -0.000013102   -0.000004970    0.000006513
     32        1          -0.000008204   -0.000039751   -0.000020739
     33        1          -0.000167254    0.000042832   -0.000034059
     34        1          -0.000044354   -0.000003469    0.000003924
     35        1           0.000087775    0.000023198    0.000069872
     36        1           0.000019112    0.000003961   -0.000002658
     37        1           0.000004375   -0.000002130    0.000026065
     38        1           0.000003556   -0.000020965    0.000000131
     39        1          -0.000019282    0.000000404    0.000014759
     40        1           0.000059371   -0.000061830    0.000008528
     41        1          -0.000007007    0.000047466    0.000010511
     42        1          -0.000005041   -0.000005880   -0.000016283
     43        1           0.000012241    0.000002642   -0.000040393
     44        1          -0.000019652   -0.000014389    0.000011285
     45        1           0.000020064    0.000005467    0.000001040
     46        1          -0.000010230    0.000022296    0.000018385
     47        1          -0.000028756   -0.000026120   -0.000009366
     48        1          -0.000045132    0.000081821    0.000064912
     49        1           0.000019560    0.000028360    0.000033443
     50        1           0.000149723    0.000096243   -0.000047958
     51        1           0.000009309   -0.000008019    0.000007852
     52        1           0.000003818    0.000013641    0.000007695
     53        1          -0.000004094    0.000008218    0.000009802
     54        1          -0.000036115    0.000035725    0.000015448
     55        1           0.000006601   -0.000048675    0.000027930
     56        1           0.000125741    0.000060208   -0.000182682
     57        1           0.000018716   -0.000010817   -0.000048136
     58        1           0.000085257   -0.000104374    0.000061777
     59        8           0.000365649   -0.000246392    0.000179830
     60        1           0.000032265    0.000345730   -0.000101119
     61        1           0.000644567    0.000446395   -0.000022814
     62        6          -0.000322708   -0.000945493   -0.000169939
     63        8          -0.000124349    0.000693115    0.000686423
     64        7          -0.000050471    0.000301121    0.000383082
     65        6          -0.000063226   -0.000305043   -0.000128526
     66        6           0.000240358   -0.000009557   -0.000740085
     67        8          -0.000313734    0.000076487    0.000584259
     68        7           0.000165071   -0.000046133    0.000138692
     69        1          -0.000061142    0.000082546    0.000092462
     70        1           0.000019383    0.000020906   -0.000102884
     71        1           0.000041553   -0.000019030    0.000064197
     72        1          -0.000048149    0.000142883   -0.000008026
     73        6           0.000034006   -0.000060663    0.000047693
     74        1           0.000086837    0.000003161    0.000027622
     75        1           0.000131807   -0.000097709    0.000062229
     76        1          -0.000009219    0.000037216   -0.000256029
     77        6          -0.000015428   -0.000063865   -0.000192908
     78        1          -0.000012733    0.000040873    0.000041849
     79        1           0.000032270   -0.000007612   -0.000035740
     80        1          -0.000051530    0.000016464    0.000037401
     81       12           0.000566494    0.001113164   -0.000803274
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001255848 RMS     0.000231269

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001036611 RMS     0.000127242
 Search for a local minimum.
 Step number   8 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8
 DE= -8.21D-05 DEPred=-9.84D-05 R= 8.34D-01
 TightC=F SS=  1.41D+00  RLast= 1.47D-01 DXNew= 6.6200D-01 4.4068D-01
 Trust test= 8.34D-01 RLast= 1.47D-01 DXMaxT set to 4.41D-01
 ITU=  1  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00309
     Eigenvalues ---    0.00346   0.00385   0.00466   0.00527   0.00547
     Eigenvalues ---    0.00654   0.00688   0.00714   0.00774   0.00845
     Eigenvalues ---    0.00941   0.01123   0.01171   0.01279   0.01297
     Eigenvalues ---    0.01364   0.01370   0.01373   0.01406   0.01474
     Eigenvalues ---    0.01534   0.01543   0.01628   0.01747   0.01817
     Eigenvalues ---    0.01830   0.01836   0.01927   0.01943   0.02038
     Eigenvalues ---    0.02093   0.02110   0.02131   0.02199   0.02257
     Eigenvalues ---    0.02272   0.02278   0.02301   0.02510   0.02764
     Eigenvalues ---    0.02955   0.03087   0.03375   0.03569   0.03668
     Eigenvalues ---    0.03893   0.03971   0.04124   0.04339   0.04388
     Eigenvalues ---    0.04777   0.05245   0.05340   0.05347   0.05378
     Eigenvalues ---    0.05382   0.05392   0.05415   0.05446   0.05448
     Eigenvalues ---    0.05473   0.05510   0.05516   0.05532   0.06131
     Eigenvalues ---    0.06293   0.06663   0.06866   0.06903   0.07209
     Eigenvalues ---    0.07480   0.07489   0.07547   0.07691   0.08280
     Eigenvalues ---    0.08929   0.09045   0.09101   0.09306   0.09480
     Eigenvalues ---    0.09630   0.10007   0.10125   0.10472   0.10960
     Eigenvalues ---    0.11474   0.11842   0.12248   0.12534   0.12780
     Eigenvalues ---    0.12949   0.13010   0.13085   0.14487   0.14890
     Eigenvalues ---    0.15463   0.15777   0.15970   0.15984   0.15987
     Eigenvalues ---    0.15990   0.15990   0.15996   0.15997   0.15998
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16007   0.16012   0.16025   0.16109
     Eigenvalues ---    0.16836   0.17641   0.18498   0.20634   0.21225
     Eigenvalues ---    0.21588   0.21781   0.21821   0.22135   0.22433
     Eigenvalues ---    0.22746   0.22802   0.23065   0.23233   0.23455
     Eigenvalues ---    0.23515   0.24162   0.24438   0.24634   0.24787
     Eigenvalues ---    0.24993   0.25026   0.25089   0.27164   0.27679
     Eigenvalues ---    0.27974   0.28002   0.28101   0.28192   0.29441
     Eigenvalues ---    0.30545   0.30888   0.31419   0.31517   0.31688
     Eigenvalues ---    0.32650   0.33593   0.33625   0.33640   0.33681
     Eigenvalues ---    0.33692   0.33753   0.33760   0.33761   0.33803
     Eigenvalues ---    0.33858   0.33967   0.33971   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34100
     Eigenvalues ---    0.34123   0.34164   0.34173   0.34174   0.34187
     Eigenvalues ---    0.34223   0.34236   0.34259   0.34283   0.34298
     Eigenvalues ---    0.34603   0.34947   0.35187   0.36001   0.36282
     Eigenvalues ---    0.36304   0.36313   0.36328   0.36368   0.39077
     Eigenvalues ---    0.39457   0.39838   0.42348   0.42503   0.42651
     Eigenvalues ---    0.45074   0.45158   0.45247   0.45491   0.45593
     Eigenvalues ---    0.45605   0.45677   0.45700   0.48724   0.48799
     Eigenvalues ---    0.48888   0.49017   0.49363   0.54723   0.54951
     Eigenvalues ---    0.55167   0.55581   0.55850   0.71186   0.71554
     Eigenvalues ---    0.746271000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-2.10107875D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.32548   -0.40846   -0.56155    0.25678    0.38775
 Iteration  1 RMS(Cart)=  0.01303913 RMS(Int)=  0.00004598
 Iteration  2 RMS(Cart)=  0.00008972 RMS(Int)=  0.00001938
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001938
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430  -0.00002  -0.00001   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00001   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639  -0.00005   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387   0.00007   0.00001   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00004  -0.00001   0.00000   0.00000   1.69843
    Z8        0.27722   0.00007   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478  -0.00001   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824  -0.00006   0.00001   0.00000   0.00000   8.00824
   Z14       -5.63729  -0.00004  -0.00001   0.00000   0.00000  -5.63729
   X21        8.85527  -0.00006   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00002   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00004   0.00000   0.00000   0.00000   2.81231
    R1        2.93054   0.00002   0.00001  -0.00007  -0.00007   2.93047
    R2        2.07168   0.00000  -0.00001   0.00001   0.00002   2.07170
    R3        2.07050   0.00001   0.00001   0.00003   0.00003   2.07053
    R4        2.07657   0.00000   0.00000   0.00001   0.00001   2.07658
    R5        2.84263   0.00006   0.00002   0.00004   0.00005   2.84269
    R6        2.06975   0.00001   0.00000  -0.00001  -0.00001   2.06974
    R7        2.08007  -0.00001  -0.00001  -0.00001  -0.00003   2.08004
    R8        2.62112   0.00009  -0.00002   0.00014   0.00012   2.62124
    R9        2.65411  -0.00007  -0.00008  -0.00011  -0.00019   2.65391
   R10        2.66140   0.00020   0.00016   0.00003   0.00018   2.66159
   R11        2.04204   0.00007   0.00005   0.00009   0.00014   2.04217
   R12        2.59572   0.00014   0.00001   0.00043   0.00044   2.59616
   R13        1.91151   0.00000   0.00001  -0.00001  -0.00001   1.91150
   R14        2.53436   0.00026   0.00033  -0.00009   0.00024   2.53460
   R15        2.03583   0.00008   0.00007   0.00014   0.00020   2.03603
   R16        4.17758  -0.00013  -0.00337   0.00570   0.00233   4.17991
   R17        2.91907  -0.00009   0.00000  -0.00006  -0.00005   2.91902
   R18        2.07318   0.00002   0.00002   0.00003   0.00006   2.07324
   R19        2.07736   0.00003   0.00001   0.00002   0.00002   2.07738
   R20        2.07589  -0.00002  -0.00001  -0.00006  -0.00008   2.07581
   R21        2.92772  -0.00002  -0.00004   0.00011   0.00006   2.92778
   R22        2.07743   0.00002   0.00001   0.00005   0.00006   2.07750
   R23        2.07302  -0.00002  -0.00001  -0.00005  -0.00007   2.07295
   R24        2.88477   0.00006   0.00004   0.00015   0.00019   2.88496
   R25        2.07124  -0.00001   0.00001  -0.00003  -0.00002   2.07122
   R26        2.07701   0.00002   0.00003   0.00000   0.00002   2.07704
   R27        2.41306  -0.00041  -0.00023  -0.00025  -0.00045   2.41261
   R28        2.52313  -0.00002   0.00005  -0.00015  -0.00011   2.52302
   R29        4.06423  -0.00002   0.00020  -0.00074  -0.00052   4.06370
   R30        2.61701   0.00047   0.00037   0.00302   0.00338   2.62039
   R31        2.91578  -0.00001   0.00002   0.00004   0.00005   2.91582
   R32        2.07175  -0.00001   0.00000  -0.00002  -0.00002   2.07173
   R33        2.07052  -0.00001   0.00000  -0.00002  -0.00002   2.07050
   R34        2.07351   0.00001  -0.00001   0.00002   0.00001   2.07353
   R35        2.84663   0.00002   0.00003   0.00019   0.00022   2.84685
   R36        2.07966  -0.00002  -0.00001  -0.00005  -0.00006   2.07960
   R37        2.08057  -0.00004  -0.00002  -0.00008  -0.00010   2.08047
   R38        2.62046   0.00016   0.00004   0.00045   0.00051   2.62097
   R39        2.65690  -0.00019  -0.00016  -0.00032  -0.00049   2.65641
   R40        2.65762   0.00018   0.00025   0.00002   0.00028   2.65791
   R41        2.03522   0.00008   0.00007   0.00011   0.00018   2.03540
   R42        2.59580   0.00006  -0.00003   0.00032   0.00028   2.59608
   R43        1.91261  -0.00001   0.00000  -0.00002  -0.00002   1.91259
   R44        2.53246   0.00030   0.00032  -0.00005   0.00026   2.53272
   R45        2.03585   0.00008   0.00007   0.00014   0.00020   2.03605
   R46        4.10398  -0.00081  -0.00338  -0.00123  -0.00459   4.09939
   R47        2.91801  -0.00002  -0.00002  -0.00016  -0.00017   2.91784
   R48        2.07260  -0.00001  -0.00001   0.00000  -0.00001   2.07259
   R49        2.07239   0.00000   0.00000   0.00002   0.00002   2.07240
   R50        2.07058   0.00001   0.00000   0.00000   0.00000   2.07058
   R51        2.84419   0.00003   0.00006   0.00002   0.00007   2.84426
   R52        2.07862   0.00002   0.00000   0.00005   0.00005   2.07867
   R53        2.07898   0.00001   0.00000   0.00004   0.00003   2.07902
   R54        2.62211   0.00009   0.00009   0.00025   0.00033   2.62244
   R55        2.65330  -0.00014  -0.00017  -0.00030  -0.00047   2.65283
   R56        2.64983   0.00022   0.00032  -0.00006   0.00026   2.65008
   R57        2.03555   0.00014   0.00010   0.00019   0.00029   2.03584
   R58        2.60290  -0.00001  -0.00006   0.00016   0.00009   2.60299
   R59        1.91287  -0.00003  -0.00001  -0.00004  -0.00005   1.91282
   R60        2.52763   0.00048   0.00038   0.00020   0.00058   2.52821
   R61        2.03695   0.00009   0.00006   0.00016   0.00022   2.03717
   R62        4.11771  -0.00104  -0.00289  -0.00482  -0.00771   4.11000
   R63        1.85835   0.00002   0.00009  -0.00009  -0.00001   1.85834
   R64        2.06051  -0.00022   0.00035  -0.00133  -0.00100   2.05951
   R65        3.78543  -0.00076  -0.00339   0.00214  -0.00126   3.78418
   R66        2.39586   0.00044   0.00021   0.00041   0.00061   2.39647
   R67        2.58131  -0.00034  -0.00013  -0.00048  -0.00062   2.58069
   R68        2.86552  -0.00001  -0.00005   0.00000  -0.00005   2.86548
   R69        4.15660  -0.00045   0.00311  -0.00819  -0.00508   4.15152
   R70        2.77416  -0.00026  -0.00028  -0.00054  -0.00082   2.77334
   R71        1.91423   0.00004   0.00002   0.00007   0.00009   1.91431
   R72        2.90297  -0.00029  -0.00026  -0.00083  -0.00109   2.90188
   R73        2.07516   0.00002  -0.00003   0.00006   0.00004   2.07519
   R74        2.06876  -0.00001   0.00001   0.00000   0.00001   2.06877
   R75        2.41382   0.00027   0.00014   0.00011   0.00026   2.41408
   R76        2.54457  -0.00024  -0.00010  -0.00026  -0.00036   2.54421
   R77        4.07892   0.00023   0.00183   0.00292   0.00475   4.08367
   R78        1.91826  -0.00010  -0.00003  -0.00018  -0.00021   1.91805
   R79        2.79088  -0.00026  -0.00004  -0.00059  -0.00063   2.79025
   R80        2.06873   0.00000   0.00002   0.00000   0.00002   2.06875
   R81        2.06279   0.00002   0.00002   0.00004   0.00007   2.06285
   R82        2.07139   0.00010  -0.00003   0.00031   0.00028   2.07166
   R83        2.07217  -0.00003  -0.00001  -0.00007  -0.00008   2.07209
   R84        2.06846  -0.00001  -0.00001  -0.00003  -0.00004   2.06842
   R85        2.06860  -0.00003  -0.00002  -0.00008  -0.00009   2.06850
    A1        1.92341   0.00003   0.00005   0.00012   0.00017   1.92358
    A2        1.93542   0.00000   0.00000   0.00006   0.00006   1.93549
    A3        1.95298   0.00001  -0.00001   0.00004   0.00003   1.95301
    A4        1.88816  -0.00001   0.00000   0.00001   0.00001   1.88817
    A5        1.87398  -0.00003  -0.00003  -0.00021  -0.00025   1.87373
    A6        1.88754   0.00000  -0.00001  -0.00003  -0.00003   1.88751
    A7        1.99125   0.00003  -0.00001  -0.00014  -0.00016   1.99109
    A8        1.90878   0.00002  -0.00004   0.00010   0.00006   1.90884
    A9        1.90459  -0.00002   0.00008   0.00013   0.00021   1.90480
   A10        1.87961  -0.00001  -0.00006   0.00007   0.00001   1.87962
   A11        1.91810  -0.00001   0.00007   0.00000   0.00008   1.91817
   A12        1.85664  -0.00001  -0.00005  -0.00017  -0.00021   1.85643
   A13        2.30566   0.00000  -0.00010  -0.00004  -0.00014   2.30552
   A14        2.14727  -0.00006   0.00011  -0.00021  -0.00010   2.14717
   A15        1.83021   0.00006  -0.00001   0.00024   0.00023   1.83044
   A16        1.91984   0.00002   0.00024  -0.00026  -0.00003   1.91981
   A17        2.24096  -0.00012  -0.00027  -0.00043  -0.00070   2.24026
   A18        2.12229   0.00011   0.00003   0.00064   0.00067   2.12296
   A19        1.89518   0.00002  -0.00005  -0.00010  -0.00015   1.89503
   A20        2.19242  -0.00005  -0.00005  -0.00013  -0.00018   2.19224
   A21        2.19550   0.00003   0.00010   0.00024   0.00034   2.19583
   A22        1.92680   0.00000   0.00021  -0.00016   0.00006   1.92686
   A23        2.15971  -0.00004  -0.00020  -0.00003  -0.00023   2.15947
   A24        2.19667   0.00004  -0.00002   0.00019   0.00018   2.19685
   A25        1.85274  -0.00010  -0.00040   0.00030  -0.00010   1.85264
   A26        2.20726   0.00013   0.00058  -0.00084  -0.00027   2.20699
   A27        2.22246  -0.00003  -0.00021   0.00033   0.00011   2.22257
   A28        1.93552   0.00000   0.00001   0.00008   0.00008   1.93560
   A29        1.93475   0.00001   0.00002   0.00005   0.00007   1.93482
   A30        1.93383  -0.00001   0.00002  -0.00011  -0.00009   1.93374
   A31        1.88903  -0.00001  -0.00001   0.00000  -0.00001   1.88902
   A32        1.88590   0.00000   0.00000  -0.00002  -0.00003   1.88587
   A33        1.88296   0.00000  -0.00003   0.00001  -0.00002   1.88294
   A34        1.97067   0.00005   0.00001   0.00018   0.00018   1.97085
   A35        1.91346  -0.00002   0.00002  -0.00006  -0.00005   1.91341
   A36        1.91030   0.00002   0.00001   0.00018   0.00019   1.91049
   A37        1.90131   0.00000   0.00004   0.00003   0.00008   1.90139
   A38        1.89051  -0.00007  -0.00013  -0.00057  -0.00070   1.88981
   A39        1.87507   0.00003   0.00006   0.00024   0.00030   1.87537
   A40        1.93707   0.00006   0.00010  -0.00004   0.00007   1.93714
   A41        1.94026   0.00000   0.00000  -0.00013  -0.00014   1.94012
   A42        1.90361  -0.00006   0.00003  -0.00037  -0.00034   1.90327
   A43        1.90398   0.00000   0.00000   0.00044   0.00045   1.90443
   A44        1.89134  -0.00003  -0.00008  -0.00020  -0.00028   1.89106
   A45        1.88624   0.00002  -0.00006   0.00030   0.00024   1.88648
   A46        2.10082  -0.00007   0.00012  -0.00023  -0.00009   2.10073
   A47        2.04246   0.00027   0.00016   0.00081   0.00095   2.04341
   A48        2.13911  -0.00020  -0.00032  -0.00070  -0.00100   2.13810
   A49        1.81622   0.00041   0.00020   0.00206   0.00229   1.81851
   A50        1.83048  -0.00007   0.00039  -0.00169  -0.00131   1.82917
   A51        1.93916  -0.00004  -0.00007  -0.00015  -0.00022   1.93894
   A52        1.92230   0.00004   0.00004   0.00020   0.00024   1.92254
   A53        1.94194  -0.00002   0.00000  -0.00009  -0.00009   1.94185
   A54        1.88615  -0.00001  -0.00003  -0.00015  -0.00018   1.88596
   A55        1.89059   0.00004   0.00005   0.00015   0.00020   1.89078
   A56        1.88179   0.00000   0.00001   0.00005   0.00006   1.88185
   A57        1.97740  -0.00001  -0.00002   0.00033   0.00033   1.97773
   A58        1.90127   0.00001  -0.00002  -0.00008  -0.00011   1.90116
   A59        1.90706  -0.00002   0.00001  -0.00024  -0.00024   1.90682
   A60        1.90420   0.00002   0.00003   0.00018   0.00020   1.90440
   A61        1.91268   0.00001   0.00004  -0.00010  -0.00007   1.91261
   A62        1.85736   0.00000  -0.00004  -0.00011  -0.00015   1.85721
   A63        2.32394  -0.00010  -0.00005  -0.00003  -0.00005   2.32389
   A64        2.13357   0.00009   0.00016   0.00008   0.00021   2.13378
   A65        1.82551   0.00001  -0.00011  -0.00002  -0.00013   1.82538
   A66        1.92146   0.00004   0.00032  -0.00017   0.00014   1.92160
   A67        2.24520  -0.00006  -0.00029   0.00010  -0.00019   2.24502
   A68        2.11592   0.00003  -0.00002   0.00012   0.00011   2.11603
   A69        1.89952   0.00010   0.00005   0.00018   0.00023   1.89975
   A70        2.18876  -0.00005  -0.00002  -0.00015  -0.00018   2.18858
   A71        2.19440  -0.00005  -0.00002   0.00002   0.00000   2.19440
   A72        1.92161   0.00000   0.00024  -0.00021   0.00004   1.92165
   A73        2.17952  -0.00011  -0.00016  -0.00058  -0.00074   2.17877
   A74        2.18110   0.00012  -0.00007   0.00086   0.00079   2.18189
   A75        1.85666  -0.00015  -0.00050   0.00021  -0.00029   1.85637
   A76        2.19620  -0.00004   0.00033  -0.00118  -0.00079   2.19540
   A77        2.20514   0.00019   0.00014   0.00044   0.00053   2.20567
   A78        1.94133  -0.00001   0.00000  -0.00008  -0.00008   1.94125
   A79        1.94160   0.00001  -0.00002   0.00012   0.00010   1.94170
   A80        1.92533   0.00000   0.00001  -0.00005  -0.00004   1.92529
   A81        1.88974   0.00001   0.00001   0.00008   0.00009   1.88984
   A82        1.87730   0.00001   0.00000   0.00004   0.00004   1.87734
   A83        1.88636  -0.00001   0.00000  -0.00012  -0.00012   1.88624
   A84        1.95742   0.00012   0.00012   0.00045   0.00056   1.95799
   A85        1.90851  -0.00003  -0.00002  -0.00009  -0.00011   1.90840
   A86        1.90602  -0.00003  -0.00004   0.00001  -0.00002   1.90600
   A87        1.91338  -0.00003  -0.00001  -0.00004  -0.00005   1.91333
   A88        1.92005  -0.00006  -0.00005  -0.00032  -0.00037   1.91968
   A89        1.85563   0.00002  -0.00001  -0.00003  -0.00005   1.85558
   A90        2.30073   0.00005   0.00023   0.00020   0.00041   2.30115
   A91        2.15637  -0.00005  -0.00010  -0.00021  -0.00030   2.15607
   A92        1.82605   0.00000  -0.00013   0.00002  -0.00010   1.82595
   A93        1.92164   0.00008   0.00036  -0.00016   0.00020   1.92184
   A94        2.24748  -0.00010  -0.00033   0.00000  -0.00033   2.24715
   A95        2.11397   0.00002  -0.00003   0.00018   0.00016   2.11412
   A96        1.89712   0.00014   0.00005   0.00023   0.00028   1.89740
   A97        2.19150  -0.00007  -0.00005  -0.00016  -0.00020   2.19130
   A98        2.19443  -0.00007   0.00000  -0.00006  -0.00005   2.19438
   A99        1.92031  -0.00003   0.00032  -0.00032  -0.00001   1.92030
   A100       2.18136  -0.00009  -0.00020  -0.00039  -0.00059   2.18077
   A101       2.18113   0.00012  -0.00011   0.00072   0.00061   2.18174
   A102       1.85962  -0.00020  -0.00060   0.00022  -0.00038   1.85925
   A103       2.22058   0.00014   0.00022   0.00050   0.00071   2.22130
   A104       2.19011   0.00006   0.00037  -0.00122  -0.00084   2.18927
   A105       1.75600   0.00012  -0.00054   0.00185   0.00138   1.75738
   A106       2.18685   0.00024  -0.00191   0.00351   0.00170   2.18855
   A107       2.18718  -0.00040   0.00032  -0.00514  -0.00463   2.18255
   A108       2.09355  -0.00033   0.00053  -0.00233  -0.00187   2.09168
   A109       2.12779   0.00005   0.00028   0.00098   0.00129   2.12908
   A110       2.11324   0.00001  -0.00014  -0.00033  -0.00049   2.11275
   A111       2.04203  -0.00007  -0.00015  -0.00066  -0.00082   2.04121
   A112       2.35278   0.00011  -0.00079   0.00421   0.00341   2.35618
   A113       2.14938   0.00000  -0.00019   0.00054   0.00040   2.14978
   A114       2.06882   0.00000   0.00001  -0.00025  -0.00024   2.06858
   A115       2.06431   0.00000   0.00018  -0.00037  -0.00019   2.06412
   A116       1.98288  -0.00033  -0.00088  -0.00188  -0.00270   1.98018
   A117       1.90589   0.00019   0.00035   0.00093   0.00129   1.90718
   A118       1.89747   0.00001   0.00035  -0.00014   0.00018   1.89765
   A119       1.82227  -0.00004  -0.00048  -0.00009  -0.00058   1.82169
   A120       1.94983   0.00020   0.00047   0.00099   0.00144   1.95126
   A121       1.90290  -0.00003   0.00018   0.00029   0.00048   1.90337
   A122       2.09130   0.00042   0.00012   0.00109   0.00127   2.09257
   A123       2.03683  -0.00018   0.00003  -0.00034  -0.00036   2.03647
   A124       2.15238  -0.00024   0.00017  -0.00081  -0.00069   2.15169
   A125       2.13153  -0.00025  -0.00092  -0.00019  -0.00111   2.13042
   A126       2.06336   0.00002  -0.00008   0.00010   0.00003   2.06339
   A127       2.16229  -0.00007   0.00023  -0.00071  -0.00049   2.16180
   A128       2.03778   0.00004   0.00012   0.00002   0.00015   2.03792
   A129       1.91423   0.00002  -0.00004   0.00017   0.00012   1.91436
   A130       1.89646  -0.00005   0.00003  -0.00046  -0.00043   1.89603
   A131       1.90189  -0.00030  -0.00031  -0.00139  -0.00169   1.90019
   A132       1.91344  -0.00004  -0.00015  -0.00033  -0.00048   1.91296
   A133       1.93211   0.00018   0.00020   0.00126   0.00146   1.93356
   A134       1.90530   0.00018   0.00027   0.00072   0.00099   1.90628
   A135       1.90432  -0.00001  -0.00001   0.00002   0.00001   1.90434
   A136       1.90283   0.00007   0.00004   0.00037   0.00041   1.90325
   A137       1.97683  -0.00008  -0.00008  -0.00044  -0.00052   1.97631
   A138       1.87744  -0.00004  -0.00007  -0.00016  -0.00023   1.87721
   A139       1.89316   0.00006   0.00010   0.00029   0.00039   1.89355
   A140       1.90673   0.00000   0.00002  -0.00008  -0.00006   1.90667
   A141       1.66471   0.00011   0.00090   0.00005   0.00099   1.66570
   A142       1.51852  -0.00006   0.00041  -0.00124  -0.00083   1.51770
   A143       1.65307  -0.00005   0.00106  -0.00415  -0.00309   1.64998
   A144       1.64664  -0.00004   0.00067  -0.00207  -0.00142   1.64522
   A145       1.68048   0.00006   0.00063   0.00129   0.00199   1.68247
   A146       1.59643   0.00016  -0.00014   0.00043   0.00040   1.59683
   A147       1.51147   0.00006  -0.00056   0.00194   0.00134   1.51281
   A148       1.47966   0.00025  -0.00024   0.00334   0.00308   1.48274
   A149       1.53047  -0.00003  -0.00112   0.00203   0.00096   1.53143
   A150       1.62798  -0.00017  -0.00131   0.00173   0.00044   1.62842
   A151       1.47064  -0.00017   0.00005  -0.00282  -0.00273   1.46791
   A152       1.47066  -0.00015  -0.00106   0.00032  -0.00072   1.46993
   A153       3.14590   0.00006   0.00366   0.00126   0.00499   3.15089
   A154       3.17619   0.00018   0.00034   0.00199   0.00233   3.17852
   A155       3.31135   0.00007   0.00157  -0.00202  -0.00043   3.31092
   A156       3.17159  -0.00011   0.00147  -0.00538  -0.00391   3.16768
   A157       3.38210  -0.00008  -0.00106  -0.00136  -0.00240   3.37970
   A158       3.00073   0.00021   0.00021   0.00237   0.00258   3.00331
   A159       3.08071  -0.00002   0.00038  -0.00325  -0.00287   3.07784
   A160       3.28056   0.00021   0.00087   0.00122   0.00208   3.28264
    D1        3.11664   0.00001  -0.00041  -0.00125  -0.00166   3.11498
    D2        1.01062  -0.00001  -0.00030  -0.00132  -0.00161   1.00900
    D3       -1.01379   0.00000  -0.00026  -0.00125  -0.00151  -1.01531
    D4        1.02642   0.00000  -0.00045  -0.00138  -0.00183   1.02459
    D5       -1.07960  -0.00002  -0.00033  -0.00145  -0.00178  -1.08138
    D6       -3.10401  -0.00001  -0.00030  -0.00138  -0.00168  -3.10569
    D7       -1.08275   0.00000  -0.00043  -0.00141  -0.00185  -1.08460
    D8        3.09441  -0.00002  -0.00031  -0.00148  -0.00180   3.09261
    D9        1.07000  -0.00001  -0.00028  -0.00141  -0.00169   1.06830
   D10       -2.14122  -0.00007   0.00051  -0.00414  -0.00364  -2.14486
   D11        1.01292  -0.00005   0.00071  -0.00335  -0.00263   1.01029
   D12       -0.01900  -0.00003   0.00040  -0.00406  -0.00366  -0.02266
   D13        3.13514  -0.00002   0.00061  -0.00326  -0.00265   3.13248
   D14        1.99655  -0.00005   0.00035  -0.00422  -0.00386   1.99268
   D15       -1.13250  -0.00004   0.00056  -0.00342  -0.00286  -1.13536
   D16       -3.12558   0.00000  -0.00031  -0.00179  -0.00210  -3.12768
   D17        0.03153   0.00004  -0.00031   0.00161   0.00130   0.03283
   D18        0.00513  -0.00001  -0.00048  -0.00249  -0.00297   0.00215
   D19       -3.12094   0.00003  -0.00049   0.00092   0.00043  -3.12051
   D20        3.12907   0.00000   0.00008   0.00015   0.00023   3.12930
   D21       -0.02618   0.00000   0.00024   0.00033   0.00056  -0.02561
   D22       -0.00289   0.00001   0.00024   0.00076   0.00100  -0.00189
   D23        3.12505   0.00001   0.00040   0.00094   0.00134   3.12638
   D24       -0.00549   0.00001   0.00056   0.00331   0.00387  -0.00162
   D25        3.09725  -0.00006  -0.00007  -0.00239  -0.00246   3.09479
   D26        3.12181  -0.00003   0.00056   0.00017   0.00073   3.12254
   D27       -0.05862  -0.00010  -0.00007  -0.00553  -0.00561  -0.06423
   D28       -0.00046   0.00000   0.00011   0.00132   0.00143   0.00097
   D29       -3.13962   0.00004   0.00044   0.00134   0.00177  -3.13785
   D30       -3.12837   0.00000  -0.00005   0.00114   0.00109  -3.12728
   D31        0.01565   0.00004   0.00028   0.00116   0.00144   0.01709
   D32        0.00358  -0.00001  -0.00041  -0.00280  -0.00320   0.00038
   D33       -3.09872   0.00007   0.00022   0.00300   0.00322  -3.09550
   D34       -3.14051  -0.00005  -0.00074  -0.00281  -0.00356   3.13913
   D35        0.04038   0.00002  -0.00012   0.00299   0.00286   0.04324
   D36        1.99725   0.00003  -0.00040  -0.00226  -0.00266   1.99459
   D37       -2.60977   0.00008   0.00031  -0.00107  -0.00077  -2.61055
   D38        0.39285  -0.00013  -0.00056  -0.00229  -0.00285   0.39000
   D39       -1.08346   0.00005  -0.00079   0.00099   0.00021  -1.08324
   D40       -1.19127  -0.00006  -0.00117  -0.00915  -0.01032  -1.20159
   D41        0.48489  -0.00001  -0.00046  -0.00796  -0.00843   0.47645
   D42       -2.79567  -0.00022  -0.00133  -0.00918  -0.01051  -2.80618
   D43        2.01120  -0.00004  -0.00155  -0.00590  -0.00745   2.00376
   D44        1.06284  -0.00002  -0.00045   0.00079   0.00034   1.06319
   D45       -3.09702   0.00000  -0.00037   0.00091   0.00053  -3.09649
   D46       -1.04446   0.00003  -0.00029   0.00127   0.00098  -1.04348
   D47       -1.03598  -0.00002  -0.00045   0.00070   0.00026  -1.03572
   D48        1.08734   0.00000  -0.00038   0.00082   0.00045   1.08779
   D49        3.13990   0.00003  -0.00030   0.00119   0.00090   3.14079
   D50       -3.12606  -0.00002  -0.00043   0.00074   0.00030  -3.12576
   D51       -1.00273   0.00000  -0.00036   0.00086   0.00049  -1.00225
   D52        1.04982   0.00003  -0.00028   0.00122   0.00094   1.05076
   D53       -1.06144  -0.00003  -0.00070  -0.00371  -0.00442  -1.06586
   D54        1.06111   0.00001  -0.00062  -0.00327  -0.00390   1.05721
   D55        3.13926   0.00000  -0.00068  -0.00321  -0.00390   3.13536
   D56        3.09157  -0.00003  -0.00075  -0.00378  -0.00453   3.08704
   D57       -1.06906   0.00001  -0.00068  -0.00333  -0.00401  -1.07307
   D58        1.00909   0.00000  -0.00074  -0.00327  -0.00401   1.00507
   D59        1.05710  -0.00003  -0.00077  -0.00377  -0.00455   1.05256
   D60       -3.10353   0.00002  -0.00070  -0.00333  -0.00403  -3.10756
   D61       -1.02538   0.00000  -0.00076  -0.00327  -0.00403  -1.02941
   D62       -0.89985   0.00009   0.00128   0.00451   0.00578  -0.89407
   D63        2.19986   0.00007   0.00071   0.00143   0.00212   2.20198
   D64       -3.04351   0.00005   0.00122   0.00440   0.00561  -3.03790
   D65        0.05621   0.00003   0.00064   0.00132   0.00195   0.05816
   D66        1.18998   0.00004   0.00133   0.00390   0.00523   1.19521
   D67       -1.99350   0.00002   0.00075   0.00082   0.00157  -1.99192
   D68        2.95725  -0.00008   0.00090  -0.00808  -0.00717   2.95008
   D69       -0.14007  -0.00008   0.00150  -0.00486  -0.00336  -0.14344
   D70       -2.96549   0.00006   0.00200   0.00476   0.00676  -2.95873
   D71        0.13322   0.00005   0.00141   0.00162   0.00305   0.13627
   D72        0.00317   0.00016  -0.00344   0.01179   0.00838   0.01154
   D73       -0.13101   0.00006  -0.00180   0.00644   0.00464  -0.12637
   D74        2.37215   0.00024  -0.00419   0.01060   0.00646   2.37862
   D75       -1.04411  -0.00002  -0.00018  -0.00113  -0.00131  -1.04542
   D76        1.07871   0.00000  -0.00017  -0.00074  -0.00091   1.07781
   D77        3.10118  -0.00001  -0.00023  -0.00105  -0.00127   3.09990
   D78       -3.13349  -0.00001  -0.00012  -0.00097  -0.00110  -3.13459
   D79       -1.01067   0.00002  -0.00011  -0.00058  -0.00070  -1.01137
   D80        1.01179   0.00001  -0.00017  -0.00089  -0.00106   1.01073
   D81        1.06397  -0.00002  -0.00016  -0.00111  -0.00127   1.06270
   D82       -3.09639   0.00001  -0.00015  -0.00072  -0.00087  -3.09726
   D83       -1.07393  -0.00001  -0.00021  -0.00103  -0.00124  -1.07516
   D84       -0.08591   0.00001  -0.00024   0.00018  -0.00005  -0.08596
   D85        3.03267   0.00006   0.00004   0.00210   0.00214   3.03480
   D86       -2.20708  -0.00001  -0.00022  -0.00007  -0.00028  -2.20737
   D87        0.91149   0.00004   0.00006   0.00185   0.00191   0.91340
   D88        2.04887  -0.00001  -0.00021   0.00002  -0.00018   2.04869
   D89       -1.11575   0.00003   0.00007   0.00194   0.00201  -1.11373
   D90        3.11635   0.00007   0.00019   0.00182   0.00201   3.11836
   D91        0.01224  -0.00001  -0.00010   0.00001  -0.00008   0.01216
   D92       -0.00513   0.00003  -0.00005   0.00015   0.00010  -0.00503
   D93       -3.10923  -0.00005  -0.00034  -0.00166  -0.00200  -3.11123
   D94       -3.11749  -0.00006  -0.00014  -0.00143  -0.00157  -3.11907
   D95       -0.00862   0.00000   0.00012   0.00016   0.00027  -0.00835
   D96        0.00675  -0.00003   0.00007   0.00001   0.00008   0.00682
   D97        3.11562   0.00004   0.00033   0.00160   0.00192   3.11754
   D98        0.00162  -0.00002   0.00001  -0.00025  -0.00024   0.00139
   D99       -2.91214  -0.00005   0.00010   0.00199   0.00210  -2.91004
   D100       3.10897   0.00004   0.00027   0.00140   0.00167   3.11064
   D101       0.19521   0.00002   0.00036   0.00364   0.00401   0.19921
   D102      -0.00610   0.00001  -0.00007  -0.00017  -0.00023  -0.00634
   D103       3.09031   0.00008   0.00044   0.00152   0.00196   3.09227
   D104      -3.11484  -0.00005  -0.00032  -0.00176  -0.00208  -3.11692
   D105      -0.01843   0.00001   0.00019  -0.00008   0.00011  -0.01832
   D106       0.00276   0.00001   0.00004   0.00025   0.00028   0.00305
   D107       2.91501  -0.00001  -0.00003  -0.00228  -0.00230   2.91272
   D108      -3.09359  -0.00005  -0.00047  -0.00139  -0.00187  -3.09546
   D109      -0.18135  -0.00006  -0.00054  -0.00392  -0.00445  -0.18579
   D110      -0.57901   0.00007   0.00144   0.00086   0.00229  -0.57672
   D111      -2.10737   0.00011   0.00080   0.00199   0.00284  -2.10454
   D112       1.07687   0.00004   0.00256  -0.00327  -0.00074   1.07613
   D113       2.70344  -0.00014   0.00122  -0.00151  -0.00029   2.70315
   D114       2.83497   0.00009   0.00162   0.00363   0.00524   2.84021
   D115       1.30661   0.00013   0.00098   0.00476   0.00579   1.31240
   D116      -1.79234   0.00006   0.00274  -0.00049   0.00221  -1.79012
   D117      -0.16576  -0.00012   0.00140   0.00126   0.00266  -0.16310
   D118      -1.05532   0.00001   0.00001  -0.00065  -0.00064  -1.05596
   D119       3.10156  -0.00001  -0.00004  -0.00083  -0.00088   3.10069
   D120       1.07771  -0.00001   0.00001  -0.00075  -0.00075   1.07696
   D121       1.05295   0.00002   0.00002  -0.00052  -0.00051   1.05244
   D122      -1.07336  -0.00001  -0.00004  -0.00070  -0.00074  -1.07410
   D123      -3.09721   0.00000   0.00001  -0.00062  -0.00061  -3.09782
   D124      -3.13702   0.00001   0.00000  -0.00061  -0.00061  -3.13763
   D125       1.01986  -0.00001  -0.00006  -0.00080  -0.00085   1.01901
   D126      -1.00399  -0.00001  -0.00001  -0.00072  -0.00072  -1.00471
   D127       0.33977  -0.00004   0.00051  -0.00740  -0.00689   0.33289
   D128      -2.79201  -0.00009  -0.00014  -0.00912  -0.00926  -2.80127
   D129       2.46330  -0.00002   0.00056  -0.00724  -0.00668   2.45661
   D130      -0.66848  -0.00006  -0.00009  -0.00896  -0.00906  -0.67754
   D131      -1.78525  -0.00005   0.00051  -0.00749  -0.00698  -1.79223
   D132       1.36615  -0.00009  -0.00014  -0.00921  -0.00935   1.35680
   D133      -3.12467  -0.00004  -0.00055  -0.00125  -0.00179  -3.12646
   D134       0.00139   0.00004   0.00052   0.00057   0.00109   0.00248
   D135       0.00847   0.00000   0.00002   0.00023   0.00025   0.00872
   D136       3.13453   0.00008   0.00108   0.00205   0.00314   3.13766
   D137       3.12662   0.00005   0.00051   0.00118   0.00169   3.12831
   D138       0.00201   0.00000   0.00016  -0.00013   0.00003   0.00203
   D139      -0.00741   0.00001   0.00001  -0.00015  -0.00014  -0.00756
   D140      -3.13203  -0.00004  -0.00034  -0.00146  -0.00180  -3.13383
   D141      -0.00643  -0.00001  -0.00003  -0.00023  -0.00027  -0.00670
   D142       2.96967  -0.00002  -0.00005  -0.00349  -0.00355   2.96612
   D143      -3.13387  -0.00008  -0.00101  -0.00189  -0.00289  -3.13676
   D144      -0.15777  -0.00009  -0.00103  -0.00515  -0.00617  -0.16394
   D145       0.00376  -0.00002  -0.00003   0.00001  -0.00002   0.00374
   D146      -3.10896  -0.00004  -0.00045  -0.00021  -0.00066  -3.10962
   D147       3.12834   0.00003   0.00032   0.00132   0.00164   3.12998
   D148       0.01562   0.00001  -0.00010   0.00110   0.00101   0.01663
   D149       0.00155   0.00002   0.00004   0.00014   0.00018   0.00173
   D150      -2.97825   0.00002   0.00007   0.00311   0.00319  -2.97506
   D151       3.11428   0.00004   0.00045   0.00033   0.00079   3.11506
   D152       0.13448   0.00004   0.00048   0.00331   0.00380   0.13828
   D153      -1.46609  -0.00009   0.00008  -0.00035  -0.00025  -1.46633
   D154       0.19354   0.00001   0.00106  -0.00049   0.00058   0.19412
   D155       1.69432   0.00010   0.00034   0.00174   0.00210   1.69642
   D156      -3.11501  -0.00005  -0.00057   0.00178   0.00119  -3.11381
   D157       1.48033  -0.00013  -0.00002  -0.00402  -0.00403   1.47631
   D158       3.13996  -0.00003   0.00095  -0.00416  -0.00320   3.13676
   D159      -1.64245   0.00006   0.00024  -0.00193  -0.00168  -1.64413
   D160      -0.16859  -0.00009  -0.00067  -0.00189  -0.00259  -0.17117
   D161       0.11001  -0.00015   0.00024  -0.00972  -0.00951   0.10050
   D162      -2.48299   0.00006   0.00257  -0.00810  -0.00536  -2.48835
   D163       1.75370   0.00006  -0.00031  -0.00184  -0.00216   1.75154
   D164       0.08651  -0.00006  -0.00128  -0.00178  -0.00308   0.08343
   D165      -1.42631  -0.00013  -0.00066  -0.00379  -0.00446  -1.43077
   D166      -2.89051   0.00001   0.00026  -0.00374  -0.00349  -2.89401
   D167      -0.70869   0.00010   0.00338  -0.00291   0.00045  -0.70824
   D168      -2.37588  -0.00003   0.00240  -0.00286  -0.00047  -2.37635
   D169       2.39448  -0.00009   0.00303  -0.00487  -0.00185   2.39263
   D170       0.93028   0.00005   0.00394  -0.00482  -0.00088   0.92940
   D171       0.86687   0.00000   0.00062  -0.01149  -0.01088   0.85599
   D172      -2.29219  -0.00005   0.00002  -0.01220  -0.01217  -2.30437
   D173       0.08696   0.00015  -0.00059   0.00079   0.00022   0.08717
   D174      -3.09507   0.00007   0.00087  -0.00156  -0.00068  -3.09575
   D175      -3.03785   0.00020  -0.00002   0.00147   0.00146  -3.03639
   D176       0.06331   0.00012   0.00144  -0.00088   0.00056   0.06387
   D177      -1.15374   0.00003   0.00048   0.00050   0.00098  -1.15276
   D178       0.89211   0.00002   0.00041   0.00054   0.00095   0.89306
   D179       3.01890   0.00002   0.00042   0.00040   0.00082   3.01972
   D180       1.97121  -0.00001  -0.00008  -0.00016  -0.00023   1.97098
   D181      -2.26612  -0.00002  -0.00015  -0.00012  -0.00027  -2.26639
   D182      -0.13933  -0.00003  -0.00015  -0.00025  -0.00040  -0.13973
   D183       3.03843   0.00019   0.00043   0.01596   0.01639   3.05482
   D184       1.35184   0.00015  -0.00034   0.01509   0.01473   1.36656
   D185      -1.65164   0.00036   0.00043   0.01640   0.01684  -1.63480
   D186      -0.18745   0.00019   0.00063   0.01339   0.01399  -0.17346
   D187      -1.36513  -0.00001  -0.00034  -0.00084  -0.00119  -1.36631
   D188       0.66101  -0.00013  -0.00122  -0.00147  -0.00269   0.65832
   D189       2.73530  -0.00005  -0.00059  -0.00067  -0.00126   2.73404
   D190       1.81680   0.00008  -0.00179   0.00150  -0.00029   1.81651
   D191      -2.44025  -0.00004  -0.00267   0.00087  -0.00179  -2.44204
   D192      -0.36596   0.00004  -0.00204   0.00168  -0.00036  -0.36632
   D193       0.71763   0.00008  -0.00039   0.01005   0.00968   0.72732
   D194      -2.49999   0.00010   0.00371   0.00915   0.01287  -2.48711
   D195      -1.35707   0.00004  -0.00006   0.00998   0.00993  -1.34715
   D196       1.70849   0.00007   0.00404   0.00908   0.01312   1.72161
   D197       2.87207   0.00000  -0.00023   0.00920   0.00898   2.88105
   D198      -0.34555   0.00002   0.00387   0.00829   0.01217  -0.33338
   D199       0.94154  -0.00014   0.00178  -0.01085  -0.00907   0.93247
   D200      -2.11876  -0.00017  -0.00259  -0.00991  -0.01250  -2.13126
   D201       0.01556  -0.00016  -0.00303  -0.00425  -0.00728   0.00828
   D202      -2.90649  -0.00012  -0.00452  -0.00107  -0.00559  -2.91208
   D203       3.07821  -0.00011   0.00122  -0.00509  -0.00388   3.07433
   D204       0.15616  -0.00007  -0.00027  -0.00191  -0.00219   0.15397
   D205       2.11832   0.00001  -0.00159  -0.00294  -0.00456   2.11376
   D206      -2.64960  -0.00005  -0.00136  -0.00393  -0.00525  -2.65485
   D207       0.47226   0.00007  -0.00260   0.00123  -0.00140   0.47086
   D208      -1.16641   0.00020  -0.00138  -0.00079  -0.00223  -1.16863
   D209      -2.44357  -0.00003   0.00045  -0.00719  -0.00674  -2.45031
   D210      -0.35221  -0.00009   0.00026  -0.00777  -0.00751  -0.35972
   D211       1.72207  -0.00008   0.00043  -0.00797  -0.00754   1.71453
   D212       0.91462   0.00002  -0.00100  -0.00406  -0.00506   0.90956
   D213       3.00597  -0.00005  -0.00118  -0.00464  -0.00583   3.00014
   D214      -1.20292  -0.00003  -0.00102  -0.00484  -0.00586  -1.20879
         Item               Value     Threshold  Converged?
 Maximum Force            0.001035     0.000450     NO 
 RMS     Force            0.000129     0.000300     YES
 Maximum Displacement     0.059310     0.001800     NO 
 RMS     Displacement     0.013034     0.001200     NO 
 Predicted change in Energy=-4.123134D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.826484   -2.692388   -3.573229
      2          6           0       -3.160833   -1.293103   -3.633999
      3          6           0       -1.926692   -1.163040   -2.783789
      4          6           0       -1.591943   -0.291715   -1.757733
      5          7           0       -0.802741   -1.991516   -2.934368
      6          6           0        0.150497   -1.605812   -2.023341
      7          7           0       -0.293794   -0.574338   -1.290111
      8          6           0       -5.104928   -1.086031   -0.186766
      9          6           0       -5.833219   -0.069638    0.720192
     10          6           0       -5.282444    1.371219    0.575437
     11          6           0       -3.808580    1.435312    0.968243
     12          8           0       -3.416424    0.953464    2.083587
     13          8           0       -2.964559    1.961538    0.077588
     14          6           0       -2.026050   -4.259319    3.002965
     15          6           0       -0.705542   -3.895527    3.713406
     16          6           0        0.049999   -2.783041    3.034410
     17          6           0       -0.153662   -2.078873    1.856987
     18          7           0        1.210716   -2.216670    3.589379
     19          6           0        1.654293   -1.213602    2.762103
     20          7           0        0.848112   -1.104658    1.696974
     21          6           0        4.964117   -3.722661   -1.384215
     22          6           0        5.330311   -2.351440   -1.992291
     23          6           0        4.315969   -1.291513   -1.656078
     24          6           0        3.346852   -1.218520   -0.665472
     25          7           0        4.178315   -0.093854   -2.375357
     26          6           0        3.153598    0.640041   -1.819745
     27          7           0        2.629233   -0.019166   -0.780330
     28          1           0       -4.731339   -2.708595   -4.191971
     29          1           0       -4.110273   -2.945844   -2.545739
     30          1           0       -3.158795   -3.480510   -3.948179
     31          1           0       -3.877150   -0.535250   -3.299126
     32          1           0       -2.921572   -1.052491   -4.681102
     33          1           0       -2.192794    0.493883   -1.322227
     34          1           0       -0.716350   -2.752524   -3.595112
     35          1           0        1.114459   -2.077922   -1.929930
     36          1           0       -4.037970   -1.139295    0.063066
     37          1           0       -5.196676   -0.802404   -1.244880
     38          1           0       -5.532800   -2.090815   -0.068530
     39          1           0       -6.906860   -0.066699    0.483792
     40          1           0       -5.728079   -0.374431    1.768698
     41          1           0       -5.396463    1.737076   -0.451428
     42          1           0       -5.847180    2.039651    1.240525
     43          1           0       -2.702795   -3.397750    2.962762
     44          1           0       -2.534954   -5.066058    3.542096
     45          1           0       -1.844185   -4.603525    1.977083
     46          1           0       -0.927496   -3.600096    4.749993
     47          1           0       -0.067806   -4.790830    3.774918
     48          1           0       -0.952156   -2.181771    1.141489
     49          1           0        1.631577   -2.486461    4.469396
     50          1           0        2.501858   -0.579566    2.963321
     51          1           0        4.912022   -3.670604   -0.289922
     52          1           0        3.996201   -4.077601   -1.758162
     53          1           0        5.723253   -4.468858   -1.643970
     54          1           0        5.415239   -2.448287   -3.084706
     55          1           0        6.324321   -2.048971   -1.630592
     56          1           0        3.111929   -1.936788    0.102328
     57          1           0        4.731799    0.177415   -3.178266
     58          1           0        2.806901    1.592648   -2.186458
     59          8           0       -0.837846    1.296645    1.119605
     60          1           0       -1.271245    0.955024    1.933554
     61          1           0       -1.701842    1.676831    0.574870
     62          6           0        2.785881    2.691531    1.619851
     63          8           0        2.158156    1.590036    1.649638
     64          7           0        2.174206    3.863757    1.278210
     65          6           0        0.733168    3.972849    1.022634
     66          6           0        0.318139    3.462568   -0.364977
     67          8           0        0.834136    2.390276   -0.829615
     68          7           0       -0.655064    4.147339   -0.994732
     69          1           0        0.190536    3.325766    1.724602
     70          1           0        0.425414    5.011174    1.182748
     71          1           0        2.734675    4.706352    1.232368
     72          1           0       -1.051292    4.957002   -0.528197
     73          6           0       -1.369201    3.652153   -2.188449
     74          1           0       -1.531565    4.477043   -2.889618
     75          1           0       -0.760211    2.881329   -2.664458
     76          1           0       -2.324166    3.214865   -1.874376
     77          6           0        4.254799    2.764888    1.988906
     78          1           0        4.369955    2.526364    3.052936
     79          1           0        4.804347    2.008577    1.419646
     80          1           0        4.697977    3.748470    1.803646
     81         12           0        0.809390    0.533045    0.274896
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0976496      0.0735945      0.0666846
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4530.4102598423 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32532 LenP2D=  116653.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.41D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000875   -0.000289   -0.000946 Ang=   0.15 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30340441     A.U. after   10 cycles
            NFock= 10  Conv=0.68D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32532 LenP2D=  116653.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000016897   -0.000018034    0.000016695
      3        6           0.000107166   -0.000093079    0.000091576
      4        6          -0.000151296    0.000285449   -0.000075928
      5        7           0.000045054   -0.000059216   -0.000002230
      6        6          -0.000044905    0.000262837    0.000012318
      7        7           0.000138840   -0.000488743   -0.000083299
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000027248    0.000015542   -0.000005376
     10        6          -0.000009742    0.000046668   -0.000057331
     11        6          -0.000068034    0.000387186   -0.000023528
     12        8           0.000051633   -0.000302789    0.000119095
     13        8          -0.000263108   -0.000297702    0.000166707
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000010178   -0.000018778    0.000021740
     16        6           0.000076402    0.000001342   -0.000009217
     17        6          -0.000105867    0.000080636   -0.000063001
     18        7          -0.000078084   -0.000079420    0.000090766
     19        6           0.000019878    0.000057335   -0.000243614
     20        7           0.000053483   -0.000584438    0.000476173
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000043690    0.000049049   -0.000018303
     23        6           0.000017914    0.000013231   -0.000110740
     24        6           0.000007387    0.000110976    0.000202672
     25        7          -0.000107260   -0.000038975   -0.000101427
     26        6           0.000166205   -0.000040352    0.000316015
     27        7          -0.000739013   -0.000251085   -0.000547338
     28        1           0.000005622    0.000007245   -0.000003674
     29        1          -0.000007089    0.000003789   -0.000008794
     30        1          -0.000003943    0.000010174    0.000008210
     31        1           0.000006513    0.000001922    0.000001361
     32        1          -0.000011516   -0.000008359    0.000002605
     33        1          -0.000034774   -0.000041595    0.000108335
     34        1          -0.000001035    0.000002714   -0.000011003
     35        1          -0.000011984    0.000049754    0.000006814
     36        1          -0.000000734    0.000000499   -0.000001842
     37        1          -0.000012888    0.000012304   -0.000008272
     38        1           0.000005200   -0.000000561    0.000007289
     39        1           0.000007972   -0.000004125    0.000009054
     40        1           0.000023346   -0.000016714    0.000006885
     41        1           0.000012070   -0.000020551   -0.000001452
     42        1          -0.000034616   -0.000031653    0.000019655
     43        1           0.000000935   -0.000003202   -0.000008761
     44        1           0.000004426   -0.000005758   -0.000004233
     45        1           0.000003756   -0.000000653   -0.000005632
     46        1          -0.000004133   -0.000002549   -0.000000523
     47        1           0.000012566   -0.000009699    0.000002932
     48        1          -0.000012448    0.000031916    0.000007795
     49        1           0.000027287   -0.000010718    0.000004565
     50        1           0.000041491    0.000060074   -0.000004493
     51        1          -0.000002079   -0.000003703    0.000003601
     52        1          -0.000003206    0.000011654   -0.000002736
     53        1          -0.000004118   -0.000001913    0.000009129
     54        1          -0.000038517    0.000029254    0.000019386
     55        1           0.000013203   -0.000052282    0.000027250
     56        1           0.000049603    0.000024682   -0.000039865
     57        1           0.000001859   -0.000031291   -0.000009470
     58        1           0.000042982   -0.000013748   -0.000007871
     59        8           0.000050623    0.000040080    0.000193005
     60        1          -0.000042293    0.000218669   -0.000055399
     61        1           0.000606175    0.000123320   -0.000281268
     62        6          -0.000218022   -0.000590591   -0.000400230
     63        8          -0.000039218    0.000290310    0.000688784
     64        7           0.000168561    0.000268811    0.000139931
     65        6          -0.000151747   -0.000085227   -0.000114064
     66        6           0.000129762   -0.000217055   -0.000361984
     67        8          -0.000208664    0.000011776    0.000392398
     68        7           0.000136244   -0.000199868    0.000301236
     69        1           0.000035419    0.000010562    0.000030478
     70        1          -0.000000804    0.000064440   -0.000002492
     71        1           0.000038415    0.000036755    0.000059779
     72        1          -0.000041405    0.000068690   -0.000013424
     73        6          -0.000023075    0.000147034   -0.000184554
     74        1          -0.000051348    0.000024523   -0.000051032
     75        1           0.000018347   -0.000032916    0.000045927
     76        1          -0.000026727   -0.000005637    0.000040676
     77        6           0.000021125    0.000012202   -0.000105537
     78        1          -0.000011837    0.000017651    0.000015544
     79        1           0.000041966   -0.000002637   -0.000023680
     80        1          -0.000003523    0.000007072    0.000009783
     81       12           0.000424782    0.000879356   -0.000612770
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000879356 RMS     0.000164899

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000692393 RMS     0.000076464
 Search for a local minimum.
 Step number   9 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9
 DE= -5.63D-05 DEPred=-4.12D-05 R= 1.37D+00
 TightC=F SS=  1.41D+00  RLast= 7.07D-02 DXNew= 7.4114D-01 2.1208D-01
 Trust test= 1.37D+00 RLast= 7.07D-02 DXMaxT set to 4.41D-01
 ITU=  1  1  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00228   0.00230   0.00230   0.00230   0.00251
     Eigenvalues ---    0.00322   0.00377   0.00467   0.00527   0.00551
     Eigenvalues ---    0.00565   0.00692   0.00736   0.00773   0.00835
     Eigenvalues ---    0.00975   0.01116   0.01176   0.01286   0.01299
     Eigenvalues ---    0.01356   0.01365   0.01375   0.01409   0.01478
     Eigenvalues ---    0.01526   0.01553   0.01629   0.01815   0.01824
     Eigenvalues ---    0.01831   0.01841   0.01925   0.01933   0.02062
     Eigenvalues ---    0.02089   0.02102   0.02132   0.02141   0.02255
     Eigenvalues ---    0.02275   0.02279   0.02330   0.02670   0.02866
     Eigenvalues ---    0.02956   0.03133   0.03391   0.03563   0.03665
     Eigenvalues ---    0.03917   0.03998   0.04139   0.04338   0.04440
     Eigenvalues ---    0.04771   0.05259   0.05345   0.05357   0.05378
     Eigenvalues ---    0.05382   0.05393   0.05433   0.05447   0.05471
     Eigenvalues ---    0.05500   0.05511   0.05517   0.05531   0.06037
     Eigenvalues ---    0.06322   0.06651   0.06870   0.06908   0.07266
     Eigenvalues ---    0.07464   0.07479   0.07539   0.07691   0.08279
     Eigenvalues ---    0.08716   0.09068   0.09105   0.09311   0.09484
     Eigenvalues ---    0.09625   0.09826   0.10018   0.10347   0.10841
     Eigenvalues ---    0.11315   0.11809   0.12271   0.12621   0.12781
     Eigenvalues ---    0.12947   0.12990   0.13086   0.13953   0.14894
     Eigenvalues ---    0.15315   0.15774   0.15963   0.15977   0.15987
     Eigenvalues ---    0.15990   0.15991   0.15991   0.15997   0.15998
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16004   0.16010   0.16046   0.16343
     Eigenvalues ---    0.16832   0.17621   0.18427   0.20804   0.21221
     Eigenvalues ---    0.21567   0.21759   0.21978   0.22138   0.22425
     Eigenvalues ---    0.22744   0.22797   0.23058   0.23246   0.23445
     Eigenvalues ---    0.23571   0.24231   0.24526   0.24628   0.24798
     Eigenvalues ---    0.24999   0.25052   0.25439   0.27173   0.27676
     Eigenvalues ---    0.27984   0.28096   0.28153   0.28193   0.29439
     Eigenvalues ---    0.30525   0.30772   0.31419   0.31518   0.31700
     Eigenvalues ---    0.32585   0.33594   0.33625   0.33640   0.33682
     Eigenvalues ---    0.33692   0.33755   0.33761   0.33761   0.33803
     Eigenvalues ---    0.33858   0.33966   0.33972   0.33981   0.34023
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34101
     Eigenvalues ---    0.34124   0.34164   0.34173   0.34174   0.34195
     Eigenvalues ---    0.34225   0.34236   0.34258   0.34284   0.34298
     Eigenvalues ---    0.34603   0.35053   0.35259   0.35993   0.36289
     Eigenvalues ---    0.36306   0.36316   0.36334   0.36367   0.38988
     Eigenvalues ---    0.39460   0.39802   0.42345   0.42505   0.42666
     Eigenvalues ---    0.45067   0.45158   0.45269   0.45494   0.45595
     Eigenvalues ---    0.45606   0.45695   0.45706   0.48727   0.48796
     Eigenvalues ---    0.48895   0.48976   0.49670   0.54741   0.54940
     Eigenvalues ---    0.55226   0.55477   0.55893   0.71200   0.71510
     Eigenvalues ---    0.744891000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-1.07522073D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.52571   -0.30764   -0.14290   -0.08035    0.00517
 Iteration  1 RMS(Cart)=  0.02045664 RMS(Int)=  0.00012433
 Iteration  2 RMS(Cart)=  0.00024907 RMS(Int)=  0.00002187
 New curvilinear step failed, DQL= 2.48D-07 SP=-1.11D-01.
 ITry= 1 IFail=1 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 4.41D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01915183 RMS(Int)=  0.00010900
 Iteration  2 RMS(Cart)=  0.00022126 RMS(Int)=  0.00002015
 New curvilinear step failed, DQL= 1.93D-07 SP=-1.18D-01.
 ITry= 2 IFail=1 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 4.41D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01786680 RMS(Int)=  0.00009493
 Iteration  2 RMS(Cart)=  0.00019547 RMS(Int)=  0.00001856
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00001856
 ITry= 3 IFail=0 DXMaxC= 9.49D-02 DCOld= 1.00D+10 DXMaxT= 4.41D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00005   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00003   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387   0.00000  -0.00001   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00004   0.00001   0.00000   0.00000   1.69843
    Z8        0.27722  -0.00001   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478  -0.00001   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824  -0.00001  -0.00001   0.00000   0.00000   8.00824
   Z14       -5.63729  -0.00004   0.00001   0.00000   0.00000  -5.63729
   X21        8.85527  -0.00005   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00004   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00003   0.00000   0.00000   0.00000   2.81231
    R1        2.93047  -0.00002  -0.00005  -0.00008  -0.00013   2.93034
    R2        2.07170  -0.00001   0.00001  -0.00001   0.00000   2.07170
    R3        2.07053   0.00001   0.00001   0.00005   0.00005   2.07058
    R4        2.07658   0.00001   0.00000   0.00004   0.00004   2.07662
    R5        2.84269   0.00001   0.00005  -0.00004   0.00001   2.84270
    R6        2.06974  -0.00001  -0.00001  -0.00001  -0.00002   2.06972
    R7        2.08004   0.00000   0.00000   0.00001   0.00001   2.08005
    R8        2.62124  -0.00009   0.00016  -0.00006   0.00010   2.62135
    R9        2.65391  -0.00002  -0.00008  -0.00026  -0.00028   2.65363
   R10        2.66159   0.00010  -0.00008   0.00021   0.00009   2.66167
   R11        2.04217   0.00000   0.00003  -0.00005  -0.00001   2.04217
   R12        2.59616  -0.00003   0.00042   0.00017   0.00056   2.59672
   R13        1.91150  -0.00001  -0.00002  -0.00003  -0.00004   1.91146
   R14        2.53460   0.00023  -0.00023   0.00028  -0.00001   2.53459
   R15        2.03603   0.00001   0.00008   0.00011   0.00016   2.03619
   R16        4.17991  -0.00005   0.00645   0.00545   0.01080   4.19071
   R17        2.91902  -0.00002   0.00001  -0.00010  -0.00005   2.91897
   R18        2.07324   0.00000   0.00001   0.00001   0.00001   2.07325
   R19        2.07738  -0.00001  -0.00001  -0.00005  -0.00005   2.07733
   R20        2.07581   0.00000  -0.00003  -0.00005  -0.00008   2.07574
   R21        2.92778  -0.00003   0.00018  -0.00015   0.00008   2.92786
   R22        2.07750  -0.00001   0.00004   0.00001   0.00004   2.07754
   R23        2.07295  -0.00001  -0.00003  -0.00007  -0.00009   2.07286
   R24        2.88496   0.00003   0.00010   0.00011   0.00019   2.88515
   R25        2.07122   0.00000  -0.00002   0.00000  -0.00002   2.07120
   R26        2.07704   0.00002  -0.00003   0.00009   0.00005   2.07708
   R27        2.41261  -0.00012  -0.00014  -0.00035  -0.00043   2.41218
   R28        2.52302   0.00006  -0.00015   0.00000  -0.00014   2.52288
   R29        4.06370   0.00002  -0.00073  -0.00058  -0.00121   4.06249
   R30        2.62039   0.00038   0.00292   0.00558   0.00740   2.62779
   R31        2.91582   0.00000   0.00004   0.00027   0.00025   2.91607
   R32        2.07173   0.00000  -0.00001   0.00000  -0.00001   2.07173
   R33        2.07050   0.00000   0.00000  -0.00002  -0.00001   2.07049
   R34        2.07353   0.00000   0.00000  -0.00002  -0.00001   2.07352
   R35        2.84685  -0.00005   0.00009   0.00005   0.00012   2.84697
   R36        2.07960   0.00000  -0.00003  -0.00002  -0.00004   2.07957
   R37        2.08047   0.00000  -0.00004  -0.00004  -0.00008   2.08039
   R38        2.62097  -0.00007   0.00032   0.00004   0.00034   2.62131
   R39        2.65641  -0.00005  -0.00018  -0.00026  -0.00039   2.65602
   R40        2.65791   0.00011  -0.00022   0.00020  -0.00007   2.65784
   R41        2.03540   0.00002   0.00004   0.00008   0.00010   2.03550
   R42        2.59608  -0.00010   0.00042   0.00016   0.00054   2.59662
   R43        1.91259   0.00000  -0.00001   0.00000  -0.00001   1.91258
   R44        2.53272   0.00018  -0.00022   0.00020  -0.00006   2.53266
   R45        2.03605   0.00000   0.00010   0.00010   0.00018   2.03623
   R46        4.09939  -0.00056   0.00151  -0.00513  -0.00260   4.09678
   R47        2.91784  -0.00003  -0.00009  -0.00039  -0.00039   2.91744
   R48        2.07259   0.00000   0.00000  -0.00001  -0.00001   2.07259
   R49        2.07240   0.00001   0.00003   0.00004   0.00005   2.07245
   R50        2.07058   0.00000  -0.00001  -0.00001  -0.00001   2.07057
   R51        2.84426  -0.00002   0.00004  -0.00013  -0.00007   2.84419
   R52        2.07867   0.00002   0.00003   0.00010   0.00011   2.07878
   R53        2.07902   0.00002   0.00003   0.00009   0.00010   2.07912
   R54        2.62244  -0.00008   0.00024   0.00007   0.00029   2.62273
   R55        2.65283   0.00002  -0.00023  -0.00026  -0.00043   2.65239
   R56        2.65008   0.00013  -0.00021   0.00022  -0.00004   2.65004
   R57        2.03584   0.00003   0.00007   0.00016   0.00020   2.03603
   R58        2.60299  -0.00015   0.00031  -0.00027   0.00011   2.60310
   R59        1.91282   0.00000  -0.00002  -0.00001  -0.00003   1.91279
   R60        2.52821   0.00025  -0.00005   0.00048   0.00033   2.52854
   R61        2.03717   0.00000   0.00012   0.00008   0.00018   2.03735
   R62        4.11000  -0.00069  -0.00025  -0.00849  -0.00705   4.10294
   R63        1.85834   0.00007  -0.00016   0.00008  -0.00011   1.85823
   R64        2.05951  -0.00027  -0.00129  -0.00223  -0.00306   2.05645
   R65        3.78418  -0.00033   0.00273   0.00073   0.00331   3.78748
   R66        2.39647   0.00022   0.00019   0.00054   0.00063   2.39709
   R67        2.58069  -0.00023  -0.00023  -0.00088  -0.00091   2.57978
   R68        2.86548   0.00007  -0.00011   0.00022   0.00007   2.86555
   R69        4.15152  -0.00025  -0.01407  -0.01374  -0.02509   4.12643
   R70        2.77334   0.00010  -0.00003   0.00017   0.00014   2.77348
   R71        1.91431   0.00000   0.00005   0.00003   0.00007   1.91439
   R72        2.90188  -0.00001  -0.00051  -0.00050  -0.00089   2.90099
   R73        2.07519  -0.00003   0.00007  -0.00012  -0.00003   2.07517
   R74        2.06877  -0.00006   0.00003  -0.00021  -0.00014   2.06863
   R75        2.41408   0.00018   0.00000   0.00044   0.00034   2.41443
   R76        2.54421   0.00005  -0.00024  -0.00001  -0.00024   2.54397
   R77        4.08367   0.00021  -0.00339   0.00474   0.00038   4.08405
   R78        1.91805  -0.00004  -0.00010  -0.00019  -0.00025   1.91781
   R79        2.79025  -0.00004  -0.00022  -0.00030  -0.00046   2.78979
   R80        2.06875  -0.00004   0.00001  -0.00016  -0.00012   2.06863
   R81        2.06285   0.00001   0.00002   0.00006   0.00006   2.06292
   R82        2.07166   0.00001   0.00014   0.00005   0.00018   2.07185
   R83        2.07209  -0.00001  -0.00003  -0.00008  -0.00009   2.07200
   R84        2.06842   0.00000  -0.00003   0.00000  -0.00003   2.06840
   R85        2.06850  -0.00001  -0.00006  -0.00007  -0.00012   2.06838
    A1        1.92358   0.00001   0.00007   0.00008   0.00014   1.92372
    A2        1.93549   0.00000   0.00004   0.00008   0.00011   1.93559
    A3        1.95301   0.00001   0.00001   0.00009   0.00009   1.95310
    A4        1.88817  -0.00001   0.00001  -0.00004  -0.00002   1.88815
    A5        1.87373  -0.00001  -0.00012  -0.00022  -0.00030   1.87344
    A6        1.88751   0.00000  -0.00003  -0.00001  -0.00004   1.88747
    A7        1.99109  -0.00002   0.00002  -0.00073  -0.00057   1.99052
    A8        1.90884  -0.00001   0.00001  -0.00009  -0.00007   1.90877
    A9        1.90480   0.00002   0.00007   0.00049   0.00046   1.90527
   A10        1.87962   0.00000   0.00000  -0.00005  -0.00004   1.87958
   A11        1.91817   0.00001   0.00000   0.00047   0.00038   1.91855
   A12        1.85643  -0.00001  -0.00011  -0.00006  -0.00016   1.85627
   A13        2.30552  -0.00012   0.00002  -0.00015  -0.00012   2.30540
   A14        2.14717   0.00009  -0.00016  -0.00004  -0.00017   2.14699
   A15        1.83044   0.00003   0.00013   0.00022   0.00031   1.83075
   A16        1.91981   0.00006  -0.00011   0.00004  -0.00007   1.91974
   A17        2.24026  -0.00012  -0.00021  -0.00094  -0.00096   2.23930
   A18        2.12296   0.00006   0.00028   0.00096   0.00105   2.12400
   A19        1.89503   0.00002  -0.00017  -0.00015  -0.00030   1.89473
   A20        2.19224  -0.00001  -0.00005  -0.00003  -0.00007   2.19217
   A21        2.19583  -0.00001   0.00022   0.00015   0.00035   2.19618
   A22        1.92686   0.00000   0.00001   0.00017   0.00014   1.92699
   A23        2.15947  -0.00004  -0.00003  -0.00039  -0.00034   2.15913
   A24        2.19685   0.00004   0.00002   0.00022   0.00020   2.19705
   A25        1.85264  -0.00012   0.00015  -0.00028  -0.00008   1.85256
   A26        2.20699   0.00014  -0.00110   0.00080  -0.00050   2.20649
   A27        2.22257  -0.00002   0.00079  -0.00038   0.00051   2.22308
   A28        1.93560   0.00000   0.00006   0.00004   0.00009   1.93568
   A29        1.93482   0.00000   0.00004   0.00007   0.00009   1.93490
   A30        1.93374   0.00001  -0.00008  -0.00004  -0.00012   1.93362
   A31        1.88902   0.00000  -0.00006   0.00006  -0.00001   1.88901
   A32        1.88587   0.00000   0.00002   0.00000   0.00002   1.88590
   A33        1.88294  -0.00001   0.00002  -0.00012  -0.00007   1.88287
   A34        1.97085  -0.00002   0.00020  -0.00044  -0.00013   1.97072
   A35        1.91341   0.00000  -0.00001   0.00020   0.00015   1.91357
   A36        1.91049   0.00002   0.00004   0.00011   0.00012   1.91061
   A37        1.90139   0.00001   0.00003   0.00020   0.00019   1.90157
   A38        1.88981  -0.00001  -0.00040  -0.00051  -0.00081   1.88901
   A39        1.87537   0.00001   0.00012   0.00047   0.00050   1.87587
   A40        1.93714   0.00001  -0.00027  -0.00072  -0.00085   1.93629
   A41        1.94012   0.00001  -0.00012  -0.00015  -0.00024   1.93988
   A42        1.90327   0.00000  -0.00029   0.00026  -0.00008   1.90319
   A43        1.90443  -0.00002   0.00039  -0.00006   0.00035   1.90478
   A44        1.89106   0.00001  -0.00001   0.00079   0.00062   1.89168
   A45        1.88648  -0.00002   0.00032  -0.00008   0.00025   1.88673
   A46        2.10073   0.00004  -0.00034   0.00022  -0.00016   2.10057
   A47        2.04341   0.00004   0.00059   0.00086   0.00129   2.04470
   A48        2.13810  -0.00008  -0.00035  -0.00080  -0.00101   2.13709
   A49        1.81851   0.00017   0.00135   0.00183   0.00275   1.82126
   A50        1.82917  -0.00010  -0.00106  -0.00220  -0.00283   1.82634
   A51        1.93894  -0.00001  -0.00003  -0.00008  -0.00009   1.93884
   A52        1.92254  -0.00001   0.00012   0.00003   0.00015   1.92269
   A53        1.94185   0.00000  -0.00006  -0.00004  -0.00009   1.94176
   A54        1.88596   0.00000  -0.00010  -0.00011  -0.00019   1.88577
   A55        1.89078   0.00001   0.00005   0.00013   0.00015   1.89093
   A56        1.88185   0.00001   0.00002   0.00007   0.00008   1.88192
   A57        1.97773  -0.00003   0.00001   0.00015   0.00010   1.97783
   A58        1.90116   0.00001   0.00000  -0.00004  -0.00003   1.90113
   A59        1.90682   0.00001  -0.00012  -0.00002  -0.00012   1.90670
   A60        1.90440   0.00001   0.00017   0.00011   0.00026   1.90466
   A61        1.91261   0.00000   0.00000  -0.00019  -0.00014   1.91247
   A62        1.85721   0.00000  -0.00006  -0.00002  -0.00008   1.85713
   A63        2.32389  -0.00008  -0.00010  -0.00045  -0.00048   2.32342
   A64        2.13378   0.00004   0.00013   0.00050   0.00055   2.13433
   A65        1.82538   0.00004  -0.00002  -0.00005  -0.00005   1.82532
   A66        1.92160  -0.00001  -0.00002   0.00003   0.00000   1.92161
   A67        2.24502  -0.00002   0.00014  -0.00011   0.00005   2.24507
   A68        2.11603   0.00003  -0.00008   0.00013   0.00002   2.11605
   A69        1.89975   0.00005  -0.00005   0.00026   0.00015   1.89990
   A70        2.18858   0.00000  -0.00012  -0.00001  -0.00013   2.18845
   A71        2.19440  -0.00005   0.00020  -0.00019   0.00005   2.19445
   A72        1.92165  -0.00002  -0.00005  -0.00022  -0.00022   1.92143
   A73        2.17877  -0.00003  -0.00054  -0.00069  -0.00109   2.17768
   A74        2.18189   0.00005   0.00062   0.00096   0.00138   2.18328
   A75        1.85637  -0.00006   0.00013  -0.00001   0.00013   1.85650
   A76        2.19540  -0.00004  -0.00125  -0.00217  -0.00300   2.19240
   A77        2.20567   0.00010   0.00067   0.00146   0.00183   2.20751
   A78        1.94125  -0.00001  -0.00007  -0.00009  -0.00015   1.94111
   A79        1.94170   0.00002   0.00012   0.00023   0.00030   1.94201
   A80        1.92529  -0.00001  -0.00003  -0.00011  -0.00013   1.92516
   A81        1.88984   0.00000   0.00004   0.00002   0.00006   1.88990
   A82        1.87734   0.00001   0.00003   0.00010   0.00011   1.87745
   A83        1.88624  -0.00001  -0.00008  -0.00015  -0.00020   1.88604
   A84        1.95799   0.00005   0.00023   0.00046   0.00058   1.95857
   A85        1.90840  -0.00001  -0.00003  -0.00008  -0.00009   1.90831
   A86        1.90600   0.00000  -0.00004   0.00017   0.00011   1.90610
   A87        1.91333  -0.00001   0.00003  -0.00011  -0.00005   1.91328
   A88        1.91968  -0.00004  -0.00016  -0.00049  -0.00055   1.91914
   A89        1.85558   0.00001  -0.00005   0.00002  -0.00003   1.85555
   A90        2.30115   0.00002   0.00002   0.00044   0.00035   2.30150
   A91        2.15607  -0.00005  -0.00002  -0.00053  -0.00043   2.15564
   A92        1.82595   0.00002   0.00001   0.00010   0.00009   1.82604
   A93        1.92184   0.00001  -0.00001  -0.00013  -0.00011   1.92173
   A94        2.24715  -0.00004   0.00003  -0.00019  -0.00012   2.24703
   A95        2.11412   0.00003  -0.00001   0.00035   0.00026   2.11439
   A96        1.89740   0.00007  -0.00001   0.00022   0.00016   1.89756
   A97        2.19130  -0.00001  -0.00009   0.00003  -0.00007   2.19123
   A98        2.19438  -0.00006   0.00012  -0.00022  -0.00006   2.19432
   A99        1.92030  -0.00003  -0.00008  -0.00012  -0.00018   1.92012
   A100       2.18077  -0.00001  -0.00042  -0.00047  -0.00080   2.17997
   A101       2.18174   0.00004   0.00050   0.00061   0.00098   2.18272
   A102       1.85925  -0.00007   0.00009  -0.00006   0.00004   1.85929
   A103       2.22130   0.00008   0.00054   0.00126   0.00151   2.22281
   A104       2.18927   0.00000  -0.00097  -0.00186  -0.00243   2.18684
   A105       1.75738   0.00003   0.00167   0.00171   0.00302   1.76040
   A106       2.18855   0.00009   0.00400   0.00412   0.00729   2.19584
   A107       2.18255  -0.00012  -0.00322  -0.00288  -0.00559   2.17696
   A108       2.09168  -0.00017  -0.00141  -0.00235  -0.00334   2.08834
   A109       2.12908  -0.00005   0.00058   0.00129   0.00152   2.13060
   A110       2.11275  -0.00002  -0.00024  -0.00083  -0.00086   2.11190
   A111       2.04121   0.00007  -0.00035  -0.00043  -0.00064   2.04057
   A112       2.35618   0.00028   0.00437   0.00692   0.00979   2.36597
   A113       2.14978  -0.00007   0.00073   0.00085   0.00133   2.15111
   A114       2.06858   0.00000  -0.00033  -0.00078  -0.00094   2.06764
   A115       2.06412   0.00007  -0.00048  -0.00029  -0.00070   2.06342
   A116       1.98018   0.00010  -0.00087  -0.00013  -0.00103   1.97914
   A117       1.90718  -0.00007   0.00090   0.00029   0.00113   1.90831
   A118       1.89765   0.00001  -0.00035  -0.00014  -0.00042   1.89723
   A119       1.82169  -0.00004  -0.00014  -0.00045  -0.00048   1.82120
   A120       1.95126  -0.00002   0.00050   0.00039   0.00083   1.95209
   A121       1.90337   0.00002   0.00002   0.00004   0.00005   1.90342
   A122       2.09257   0.00006   0.00041   0.00134   0.00137   2.09394
   A123       2.03647   0.00013  -0.00009   0.00018   0.00010   2.03657
   A124       2.15169  -0.00020  -0.00017  -0.00156  -0.00137   2.15032
   A125       2.13042  -0.00012   0.00167   0.00219   0.00340   2.13382
   A126       2.06339   0.00005   0.00013  -0.00033  -0.00014   2.06324
   A127       2.16180  -0.00011  -0.00019  -0.00083  -0.00086   2.16095
   A128       2.03792   0.00003   0.00006  -0.00041  -0.00027   2.03765
   A129       1.91436  -0.00002   0.00010  -0.00029  -0.00013   1.91422
   A130       1.89603   0.00003  -0.00015   0.00028   0.00008   1.89610
   A131       1.90019   0.00006  -0.00102  -0.00041  -0.00135   1.89884
   A132       1.91296  -0.00001  -0.00013  -0.00029  -0.00036   1.91259
   A133       1.93356  -0.00006   0.00093   0.00003   0.00095   1.93452
   A134       1.90628   0.00000   0.00024   0.00069   0.00080   1.90708
   A135       1.90434  -0.00003   0.00009  -0.00021  -0.00008   1.90426
   A136       1.90325   0.00007   0.00013   0.00076   0.00074   1.90399
   A137       1.97631  -0.00001  -0.00033  -0.00037  -0.00063   1.97568
   A138       1.87721  -0.00003  -0.00003  -0.00030  -0.00027   1.87694
   A139       1.89355   0.00002   0.00019   0.00027   0.00040   1.89396
   A140       1.90667  -0.00002  -0.00004  -0.00016  -0.00016   1.90651
   A141       1.66570   0.00009  -0.00168  -0.00173  -0.00305   1.66265
   A142       1.51770  -0.00007  -0.00212  -0.00316  -0.00465   1.51305
   A143       1.64998   0.00004  -0.00392  -0.00216  -0.00568   1.64430
   A144       1.64522  -0.00009  -0.00185  -0.00253  -0.00385   1.64137
   A145       1.68247   0.00007  -0.00060   0.00206   0.00101   1.68348
   A146       1.59683   0.00002  -0.00057  -0.00119  -0.00158   1.59525
   A147       1.51281   0.00006   0.00228   0.00281   0.00456   1.51737
   A148       1.48274   0.00009   0.00326   0.00310   0.00578   1.48852
   A149       1.53143  -0.00002   0.00283   0.00133   0.00386   1.53530
   A150       1.62842  -0.00008   0.00275   0.00208   0.00440   1.63282
   A151       1.46791  -0.00007  -0.00050  -0.00121  -0.00147   1.46644
   A152       1.46993  -0.00005   0.00141   0.00183   0.00280   1.47273
   A153       3.15089  -0.00003   0.00440  -0.00270   0.00220   3.15309
   A154       3.17852   0.00015   0.00060   0.00109   0.00150   3.18002
   A155       3.31092   0.00000  -0.00353  -0.00425  -0.00691   3.30402
   A156       3.16768  -0.00003  -0.00604  -0.00532  -0.01033   3.15735
   A157       3.37970  -0.00012  -0.00119   0.00015  -0.00103   3.37867
   A158       3.00331   0.00004   0.00122   0.00012   0.00136   3.00467
   A159       3.07784  -0.00005  -0.00204  -0.00310  -0.00450   3.07334
   A160       3.28264   0.00009  -0.00186   0.00031  -0.00164   3.28100
    D1        3.11498  -0.00001  -0.00074  -0.00114  -0.00164   3.11333
    D2        1.00900   0.00001  -0.00076  -0.00051  -0.00116   1.00784
    D3       -1.01531   0.00001  -0.00067  -0.00066  -0.00119  -1.01650
    D4        1.02459  -0.00001  -0.00083  -0.00119  -0.00178   1.02281
    D5       -1.08138   0.00001  -0.00085  -0.00056  -0.00130  -1.08268
    D6       -3.10569   0.00001  -0.00076  -0.00072  -0.00133  -3.10702
    D7       -1.08460  -0.00002  -0.00083  -0.00129  -0.00187  -1.08647
    D8        3.09261   0.00000  -0.00085  -0.00067  -0.00138   3.09123
    D9        1.06830   0.00000  -0.00076  -0.00082  -0.00142   1.06689
   D10       -2.14486   0.00004  -0.00310   0.00189  -0.00158  -2.14644
   D11        1.01029   0.00002  -0.00204  -0.00195  -0.00359   1.00670
   D12       -0.02266   0.00002  -0.00308   0.00127  -0.00207  -0.02473
   D13        3.13248   0.00000  -0.00201  -0.00258  -0.00407   3.12841
   D14        1.99268   0.00002  -0.00321   0.00142  -0.00207   1.99061
   D15       -1.13536   0.00000  -0.00214  -0.00242  -0.00408  -1.13944
   D16       -3.12768   0.00005  -0.00073   0.00035  -0.00044  -3.12813
   D17        0.03283  -0.00006   0.00154  -0.00324  -0.00105   0.03179
   D18        0.00215   0.00007  -0.00165   0.00368   0.00129   0.00345
   D19       -3.12051  -0.00004   0.00062   0.00009   0.00069  -3.11982
   D20        3.12930  -0.00001  -0.00030   0.00270   0.00186   3.13116
   D21       -0.02561  -0.00001  -0.00017   0.00053   0.00026  -0.02535
   D22       -0.00189  -0.00003   0.00052  -0.00025   0.00032  -0.00157
   D23        3.12638  -0.00003   0.00065  -0.00242  -0.00128   3.12510
   D24       -0.00162  -0.00009   0.00218  -0.00579  -0.00245  -0.00407
   D25        3.09479  -0.00007  -0.00167  -0.00257  -0.00373   3.09107
   D26        3.12254   0.00001   0.00009  -0.00251  -0.00192   3.12062
   D27       -0.06423   0.00003  -0.00377   0.00071  -0.00320  -0.06743
   D28        0.00097  -0.00002   0.00085  -0.00345  -0.00191  -0.00094
   D29       -3.13785   0.00000   0.00069  -0.00112  -0.00020  -3.13805
   D30       -3.12728  -0.00003   0.00072  -0.00127  -0.00030  -3.12758
   D31        0.01709   0.00000   0.00056   0.00106   0.00141   0.01850
   D32        0.00038   0.00007  -0.00183   0.00559   0.00264   0.00302
   D33       -3.09550   0.00005   0.00212   0.00230   0.00397  -3.09153
   D34        3.13913   0.00004  -0.00167   0.00319   0.00088   3.14001
   D35        0.04324   0.00002   0.00229  -0.00010   0.00221   0.04546
   D36        1.99459   0.00003   0.00183   0.01623   0.01482   2.00941
   D37       -2.61055   0.00009   0.00109   0.01809   0.01557  -2.59498
   D38        0.39000   0.00000   0.00296   0.01778   0.01720   0.40721
   D39       -1.08324   0.00008   0.00387   0.01933   0.01932  -1.06392
   D40       -1.20159   0.00004  -0.00285   0.02013   0.01325  -1.18834
   D41        0.47645   0.00011  -0.00359   0.02199   0.01399   0.49045
   D42       -2.80618   0.00001  -0.00173   0.02168   0.01563  -2.79055
   D43        2.00376   0.00009  -0.00082   0.02323   0.01775   2.02151
   D44        1.06319  -0.00001  -0.00012  -0.00172  -0.00150   1.06169
   D45       -3.09649  -0.00001   0.00006  -0.00162  -0.00124  -3.09773
   D46       -1.04348   0.00001   0.00022  -0.00087  -0.00047  -1.04395
   D47       -1.03572  -0.00001  -0.00010  -0.00186  -0.00160  -1.03732
   D48        1.08779  -0.00001   0.00007  -0.00176  -0.00134   1.08645
   D49        3.14079   0.00000   0.00024  -0.00101  -0.00057   3.14022
   D50       -3.12576  -0.00001  -0.00011  -0.00173  -0.00149  -3.12725
   D51       -1.00225  -0.00001   0.00006  -0.00163  -0.00123  -1.00348
   D52        1.05076   0.00001   0.00023  -0.00087  -0.00046   1.05030
   D53       -1.06586   0.00000  -0.00136  -0.00102  -0.00218  -1.06803
   D54        1.05721  -0.00001  -0.00113  -0.00169  -0.00248   1.05473
   D55        3.13536  -0.00002  -0.00100  -0.00172  -0.00237   3.13299
   D56        3.08704   0.00001  -0.00152  -0.00112  -0.00242   3.08463
   D57       -1.07307   0.00000  -0.00128  -0.00179  -0.00272  -1.07580
   D58        1.00507  -0.00001  -0.00115  -0.00182  -0.00261   1.00246
   D59        1.05256   0.00000  -0.00146  -0.00152  -0.00267   1.04989
   D60       -3.10756  -0.00001  -0.00123  -0.00219  -0.00298  -3.11054
   D61       -1.02941  -0.00002  -0.00109  -0.00222  -0.00286  -1.03228
   D62       -0.89407  -0.00005   0.00176  -0.00679  -0.00367  -0.89775
   D63        2.20198   0.00004  -0.00075   0.00001  -0.00075   2.20123
   D64       -3.03790  -0.00006   0.00182  -0.00609  -0.00305  -3.04095
   D65        0.05816   0.00003  -0.00069   0.00071  -0.00012   0.05803
   D66        1.19521  -0.00003   0.00122  -0.00641  -0.00390   1.19131
   D67       -1.99192   0.00005  -0.00129   0.00040  -0.00097  -1.99290
   D68        2.95008  -0.00001  -0.00620  -0.00608  -0.01111   2.93897
   D69       -0.14344  -0.00010  -0.00357  -0.01331  -0.01425  -0.15769
   D70       -2.95873  -0.00001   0.00631   0.00050   0.00671  -2.95202
   D71        0.13627   0.00008   0.00375   0.00749   0.00972   0.14599
   D72        0.01154   0.00008   0.00603   0.01709   0.01968   0.03122
   D73       -0.12637  -0.00003   0.00228   0.00346   0.00505  -0.12132
   D74        2.37862   0.00008   0.01030   0.00979   0.01809   2.39671
   D75       -1.04542  -0.00001  -0.00055  -0.00052  -0.00097  -1.04639
   D76        1.07781   0.00000  -0.00034  -0.00031  -0.00059   1.07721
   D77        3.09990   0.00001  -0.00048  -0.00037  -0.00078   3.09913
   D78       -3.13459  -0.00001  -0.00049  -0.00036  -0.00077  -3.13536
   D79       -1.01137   0.00000  -0.00027  -0.00015  -0.00039  -1.01176
   D80        1.01073   0.00001  -0.00041  -0.00021  -0.00057   1.01016
   D81        1.06270  -0.00001  -0.00055  -0.00044  -0.00091   1.06180
   D82       -3.09726   0.00000  -0.00034  -0.00023  -0.00053  -3.09779
   D83       -1.07516   0.00001  -0.00048  -0.00029  -0.00071  -1.07587
   D84       -0.08596   0.00001   0.00011   0.00074   0.00070  -0.08526
   D85        3.03480   0.00002   0.00123   0.00108   0.00210   3.03690
   D86       -2.20737   0.00001  -0.00001   0.00061   0.00048  -2.20689
   D87        0.91340   0.00001   0.00111   0.00096   0.00188   0.91528
   D88        2.04869   0.00000  -0.00004   0.00068   0.00051   2.04920
   D89       -1.11373   0.00001   0.00109   0.00103   0.00191  -1.11183
   D90        3.11836   0.00003   0.00098   0.00119   0.00193   3.12029
   D91        0.01216   0.00000  -0.00011  -0.00057  -0.00057   0.01159
   D92       -0.00503   0.00002  -0.00001   0.00089   0.00070  -0.00433
   D93       -3.11123  -0.00001  -0.00109  -0.00088  -0.00180  -3.11303
   D94       -3.11907  -0.00003  -0.00073  -0.00133  -0.00179  -3.12086
   D95       -0.00835   0.00000   0.00010   0.00078   0.00072  -0.00764
   D96        0.00682  -0.00002   0.00011  -0.00108  -0.00075   0.00608
   D97        3.11754   0.00001   0.00094   0.00103   0.00176   3.11930
   D98        0.00139  -0.00001  -0.00011  -0.00037  -0.00040   0.00098
   D99       -2.91004  -0.00003   0.00178   0.00250   0.00377  -2.90627
   D100       3.11064   0.00002   0.00089   0.00123   0.00188   3.11252
   D101       0.19921   0.00000   0.00277   0.00411   0.00605   0.20527
   D102      -0.00634   0.00002  -0.00019   0.00090   0.00053  -0.00580
   D103       3.09227   0.00004   0.00054   0.00217   0.00226   3.09453
   D104      -3.11692  -0.00001  -0.00101  -0.00122  -0.00198  -3.11891
   D105      -0.01832   0.00001  -0.00028   0.00005  -0.00025  -0.01857
   D106       0.00305  -0.00001   0.00018  -0.00033  -0.00009   0.00296
   D107       2.91272  -0.00001  -0.00204  -0.00385  -0.00514   2.90758
   D108      -3.09546  -0.00002  -0.00052  -0.00155  -0.00175  -3.09721
   D109      -0.18579  -0.00003  -0.00273  -0.00507  -0.00680  -0.19260
   D110      -0.57672   0.00000  -0.00270   0.00132  -0.00163  -0.57835
   D111      -2.10454   0.00006  -0.00031   0.00452   0.00331  -2.10122
   D112       1.07613   0.00005  -0.00677  -0.00102  -0.00758   1.06854
   D113       2.70315  -0.00003  -0.00392   0.00120  -0.00299   2.70016
   D114       2.84021   0.00001  -0.00031   0.00510   0.00378   2.84399
   D115       1.31240   0.00006   0.00208   0.00829   0.00872   1.32112
   D116      -1.79012   0.00005  -0.00438   0.00275  -0.00217  -1.79230
   D117      -0.16310  -0.00003  -0.00153   0.00497   0.00242  -0.16068
   D118      -1.05596   0.00001  -0.00041  -0.00085  -0.00110  -1.05706
   D119       3.10069   0.00000  -0.00058  -0.00097  -0.00136   3.09932
   D120       1.07696  -0.00001  -0.00049  -0.00105  -0.00133   1.07563
   D121       1.05244   0.00001  -0.00034  -0.00073  -0.00092   1.05152
   D122      -1.07410   0.00000  -0.00050  -0.00085  -0.00118  -1.07528
   D123      -3.09782  -0.00001  -0.00041  -0.00093  -0.00115  -3.09897
   D124      -3.13763   0.00001  -0.00038  -0.00085  -0.00106  -3.13869
   D125       1.01901   0.00000  -0.00055  -0.00096  -0.00132   1.01769
   D126      -1.00471  -0.00001  -0.00046  -0.00104  -0.00129  -1.00600
   D127       0.33289  -0.00005  -0.00605  -0.01337  -0.01675   0.31614
   D128      -2.80127  -0.00006  -0.00707  -0.01371  -0.01804  -2.81931
   D129       2.45661  -0.00004  -0.00591  -0.01324  -0.01651   2.44011
   D130      -0.67754  -0.00004  -0.00694  -0.01358  -0.01780  -0.69534
   D131      -1.79223  -0.00006  -0.00604  -0.01356  -0.01689  -1.80912
   D132       1.35680  -0.00006  -0.00707  -0.01390  -0.01819   1.33861
   D133      -3.12646  -0.00002  -0.00072  -0.00132  -0.00177  -3.12823
   D134       0.00248   0.00001  -0.00017   0.00103   0.00065   0.00313
   D135       0.00872  -0.00002   0.00016  -0.00103  -0.00066   0.00807
   D136       3.13766   0.00002   0.00072   0.00132   0.00177   3.13943
   D137       3.12831   0.00002   0.00072   0.00106   0.00156   3.12987
   D138       0.00203  -0.00001  -0.00013  -0.00090  -0.00085   0.00118
   D139      -0.00756   0.00002  -0.00007   0.00080   0.00056  -0.00700
   D140      -3.13383  -0.00001  -0.00092  -0.00116  -0.00185  -3.13568
   D141      -0.00670   0.00001  -0.00019   0.00089   0.00051  -0.00618
   D142       2.96612   0.00000  -0.00239  -0.00346  -0.00517   2.96095
   D143      -3.13676  -0.00002  -0.00070  -0.00124  -0.00169  -3.13846
   D144      -0.16394  -0.00003  -0.00290  -0.00559  -0.00738  -0.17132
   D145       0.00374  -0.00002  -0.00004  -0.00028  -0.00027   0.00347
   D146      -3.10962  -0.00003   0.00014  -0.00095  -0.00063  -3.11024
   D147       3.12998   0.00001   0.00080   0.00168   0.00215   3.13213
   D148       0.01663   0.00000   0.00098   0.00101   0.00179   0.01841
   D149       0.00173   0.00000   0.00014  -0.00036  -0.00014   0.00158
   D150      -2.97506   0.00001   0.00211   0.00350   0.00491  -2.97015
   D151       3.11506   0.00002  -0.00005   0.00029   0.00018   3.11525
   D152       0.13828   0.00002   0.00191   0.00415   0.00524   0.14351
   D153      -1.46633  -0.00008   0.00011   0.00519   0.00425  -1.46208
   D154       0.19412   0.00000  -0.00179   0.00302   0.00062   0.19474
   D155       1.69642   0.00006   0.00096   0.00603   0.00582   1.70224
   D156      -3.11381   0.00001   0.00201   0.00766   0.00814  -3.10567
   D157       1.47631  -0.00010  -0.00236   0.00031  -0.00212   1.47419
   D158       3.13676  -0.00002  -0.00426  -0.00185  -0.00575   3.13101
   D159      -1.64413   0.00004  -0.00150   0.00116  -0.00055  -1.64468
   D160      -0.17117  -0.00001  -0.00045   0.00278   0.00177  -0.16940
   D161       0.10050  -0.00002  -0.00642  -0.00790  -0.01270   0.08780
   D162      -2.48835   0.00001  -0.00883  -0.01135  -0.01795  -2.50630
   D163       1.75154   0.00003  -0.00021  -0.00353  -0.00304   1.74851
   D164       0.08343  -0.00006   0.00167  -0.00163   0.00034   0.08377
   D165      -1.43077  -0.00012  -0.00065  -0.00442  -0.00423  -1.43500
   D166      -2.89401  -0.00007  -0.00173  -0.00595  -0.00646  -2.90046
   D167      -0.70824   0.00000  -0.00554  -0.00998  -0.01350  -0.72174
   D168      -2.37635  -0.00009  -0.00367  -0.00808  -0.01012  -2.38647
   D169       2.39263  -0.00015  -0.00599  -0.01087  -0.01469   2.37794
   D170       0.92940  -0.00010  -0.00707  -0.01241  -0.01692   0.91248
   D171       0.85599  -0.00013  -0.00904  -0.01552  -0.02150   0.83449
   D172      -2.30437  -0.00010  -0.00953  -0.01339  -0.02028  -2.32465
   D173       0.08717   0.00017   0.00091   0.00998   0.00886   0.09604
   D174      -3.09575   0.00011  -0.00186   0.00332   0.00078  -3.09498
   D175      -3.03639   0.00014   0.00139   0.00793   0.00770  -3.02869
   D176       0.06387   0.00009  -0.00139   0.00128  -0.00039   0.06348
   D177      -1.15276  -0.00001   0.00016  -0.00094  -0.00059  -1.15335
   D178       0.89306  -0.00002   0.00025  -0.00098  -0.00054   0.89252
   D179       3.01972  -0.00001   0.00008  -0.00089  -0.00063   3.01909
   D180       1.97098   0.00001  -0.00030   0.00112   0.00059   1.97157
   D181      -2.26639   0.00001  -0.00021   0.00107   0.00064  -2.26575
   D182      -0.13973   0.00002  -0.00038   0.00116   0.00055  -0.13918
   D183       3.05482   0.00009   0.01075   0.01143   0.01992   3.07473
   D184       1.36656   0.00003   0.01182   0.00983   0.01971   1.38627
   D185      -1.63480   0.00012   0.01013   0.01027   0.01836  -1.61644
   D186      -0.17346   0.00005   0.00942   0.00895   0.01660  -0.15685
   D187      -1.36631   0.00000   0.00149  -0.00277  -0.00071  -1.36703
   D188       0.65832  -0.00004   0.00138  -0.00322  -0.00120   0.65712
   D189       2.73404  -0.00005   0.00173  -0.00308  -0.00073   2.73331
   D190       1.81651   0.00006   0.00426   0.00389   0.00736   1.82387
   D191      -2.44204   0.00002   0.00415   0.00344   0.00688  -2.43516
   D192      -0.36632   0.00000   0.00449   0.00357   0.00734  -0.35897
   D193       0.72732  -0.00003   0.00710   0.00561   0.01155   0.73886
   D194      -2.48711  -0.00011   0.00911   0.00489   0.01300  -2.47411
   D195      -1.34715   0.00003   0.00657   0.00561   0.01104  -1.33611
   D196       1.72161  -0.00005   0.00857   0.00490   0.01249   1.73410
   D197       2.88105   0.00005   0.00637   0.00563   0.01085   2.89190
   D198      -0.33338  -0.00003   0.00837   0.00492   0.01230  -0.32108
   D199       0.93247  -0.00003  -0.00948  -0.01159  -0.01874   0.91373
   D200      -2.13126   0.00004  -0.01162  -0.01091  -0.02037  -2.15163
   D201       0.00828   0.00001  -0.00285  -0.00493  -0.00680   0.00148
   D202      -2.91208   0.00014  -0.00286   0.00365   0.00005  -2.91203
   D203       3.07433  -0.00006  -0.00074  -0.00553  -0.00516   3.06917
   D204       0.15397   0.00007  -0.00076   0.00305   0.00169   0.15566
   D205       2.11376   0.00009  -0.00084   0.00472   0.00299   2.11675
   D206      -2.65485   0.00002  -0.00266   0.00176  -0.00123  -2.65609
   D207       0.47086   0.00005   0.00296   0.00673   0.00842   0.47928
   D208      -1.16863   0.00011   0.00028   0.00469   0.00412  -1.16451
   D209      -2.45031  -0.00010  -0.00282  -0.01226  -0.01263  -2.46293
   D210      -0.35972  -0.00011  -0.00301  -0.01262  -0.01310  -0.37283
   D211       1.71453  -0.00006  -0.00338  -0.01186  -0.01287   1.70166
   D212       0.90956   0.00002  -0.00284  -0.00381  -0.00589   0.90367
   D213       3.00014   0.00001  -0.00303  -0.00417  -0.00636   2.99378
   D214      -1.20879   0.00006  -0.00341  -0.00341  -0.00613  -1.21492
         Item               Value     Threshold  Converged?
 Maximum Force            0.000692     0.000450     NO 
 RMS     Force            0.000077     0.000300     YES
 Maximum Displacement     0.094939     0.001800     NO 
 RMS     Displacement     0.017846     0.001200     NO 
 Predicted change in Energy=-4.014268D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.811956   -2.722625   -3.558561
      2          6           0       -3.143930   -1.325008   -3.629106
      3          6           0       -1.913590   -1.189781   -2.774194
      4          6           0       -1.581501   -0.308911   -1.755377
      5          7           0       -0.792450   -2.024436   -2.909422
      6          6           0        0.156867   -1.633077   -1.996266
      7          7           0       -0.286659   -0.590751   -1.278079
      8          6           0       -5.094392   -1.107000   -0.178021
      9          6           0       -5.828445   -0.083161    0.715777
     10          6           0       -5.282765    1.358041    0.555546
     11          6           0       -3.810691    1.431575    0.953760
     12          8           0       -3.422656    0.968087    2.078030
     13          8           0       -2.963169    1.948642    0.061177
     14          6           0       -1.999208   -4.253109    3.022832
     15          6           0       -0.682403   -3.879953    3.735570
     16          6           0        0.070577   -2.767615    3.053353
     17          6           0       -0.133286   -2.070041    1.871838
     18          7           0        1.228374   -2.194781    3.607265
     19          6           0        1.670963   -1.194973    2.775052
     20          7           0        0.866187   -1.094134    1.708104
     21          6           0        4.984849   -3.705641   -1.372736
     22          6           0        5.324537   -2.341881   -2.011662
     23          6           0        4.309195   -1.284684   -1.670075
     24          6           0        3.350660   -1.209999   -0.669138
     25          7           0        4.159485   -0.091459   -2.393854
     26          6           0        3.138806    0.642282   -1.830521
     27          7           0        2.628210   -0.013364   -0.781817
     28          1           0       -4.714934   -2.742812   -4.179923
     29          1           0       -4.099257   -2.967087   -2.529839
     30          1           0       -3.144494   -3.514989   -3.924937
     31          1           0       -3.860508   -0.563162   -3.304023
     32          1           0       -2.899727   -1.093732   -4.677176
     33          1           0       -2.182764    0.483058   -1.332160
     34          1           0       -0.705911   -2.793333   -3.560915
     35          1           0        1.118200   -2.108474   -1.892064
     36          1           0       -4.027445   -1.152242    0.073468
     37          1           0       -5.186364   -0.836801   -1.239597
     38          1           0       -5.517715   -2.112205   -0.047968
     39          1           0       -6.901688   -0.087146    0.477482
     40          1           0       -5.723484   -0.374861    1.767971
     41          1           0       -5.393872    1.710468   -0.476315
     42          1           0       -5.853033    2.032294    1.209991
     43          1           0       -2.679873   -3.394916    2.977070
     44          1           0       -2.506024   -5.059837    3.563930
     45          1           0       -1.812632   -4.600837    1.998992
     46          1           0       -0.908858   -3.580620    4.770039
     47          1           0       -0.041027   -4.772144    3.803367
     48          1           0       -0.929411   -2.180117    1.154689
     49          1           0        1.649318   -2.459770    4.488694
     50          1           0        2.517777   -0.559228    2.974537
     51          1           0        4.958659   -3.635809   -0.278510
     52          1           0        4.011393   -4.074956   -1.717311
     53          1           0        5.743966   -4.449694   -1.638606
     54          1           0        5.385373   -2.456435   -3.104029
     55          1           0        6.323800   -2.024625   -1.678031
     56          1           0        3.127814   -1.924620    0.105778
     57          1           0        4.704229    0.178161   -3.203247
     58          1           0        2.785899    1.592156   -2.198682
     59          8           0       -0.841461    1.286730    1.120879
     60          1           0       -1.277760    0.948326    1.934554
     61          1           0       -1.700507    1.662987    0.568875
     62          6           0        2.761062    2.720927    1.615027
     63          8           0        2.151689    1.608592    1.635852
     64          7           0        2.135332    3.883942    1.269299
     65          6           0        0.694022    3.975356    1.007953
     66          6           0        0.292335    3.458862   -0.380761
     67          8           0        0.813726    2.385836   -0.838121
     68          7           0       -0.675417    4.139963   -1.022505
     69          1           0        0.155479    3.322230    1.707447
     70          1           0        0.373517    5.010033    1.166146
     71          1           0        2.684061    4.734657    1.231232
     72          1           0       -1.080672    4.947674   -0.560647
     73          6           0       -1.377270    3.637898   -2.220325
     74          1           0       -1.545282    4.461626   -2.921427
     75          1           0       -0.756717    2.874937   -2.694140
     76          1           0       -2.328472    3.189382   -1.910350
     77          6           0        4.224865    2.816899    1.999066
     78          1           0        4.333017    2.577801    3.063652
     79          1           0        4.792826    2.071062    1.434104
     80          1           0        4.653474    3.808007    1.820124
     81         12           0        0.816445    0.536779    0.280676
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974241      0.0737021      0.0667945
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4530.9195753685 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32541 LenP2D=  116661.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.41D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.002695   -0.000176   -0.002485 Ang=   0.42 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30344201     A.U. after   10 cycles
            NFock= 10  Conv=0.92D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32541 LenP2D=  116661.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000018242   -0.000034040   -0.000054390
      3        6           0.000023124   -0.000084734    0.000041118
      4        6          -0.000056470    0.000235356    0.000255156
      5        7           0.000108228   -0.000036250   -0.000225091
      6        6           0.000020966    0.000134589    0.000278846
      7        7           0.000004223   -0.000382551   -0.000394000
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000025196   -0.000059610    0.000013735
     10        6           0.000043617    0.000170977    0.000046778
     11        6           0.000043170   -0.000226689   -0.000053982
     12        8          -0.000063658    0.000143365   -0.000193583
     13        8          -0.000271657   -0.000168444    0.000370245
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000024949   -0.000032704   -0.000000893
     16        6          -0.000067696   -0.000053396    0.000183916
     17        6          -0.000034787    0.000260932   -0.000121082
     18        7           0.000100479   -0.000106575    0.000133321
     19        6          -0.000044589    0.000268212   -0.000360833
     20        7           0.000001651   -0.000566390    0.000332056
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000027949    0.000019430    0.000017393
     23        6          -0.000063296    0.000116213   -0.000293813
     24        6           0.000221935    0.000041449    0.000176562
     25        7          -0.000103871   -0.000189787   -0.000111633
     26        6           0.000282867    0.000120511    0.000271963
     27        7          -0.000450855   -0.000354003   -0.000185987
     28        1          -0.000002265    0.000001767   -0.000001156
     29        1           0.000002112   -0.000014546    0.000008511
     30        1           0.000006841   -0.000000151   -0.000000823
     31        1          -0.000010665   -0.000024037   -0.000012714
     32        1          -0.000012251    0.000027395    0.000004842
     33        1           0.000027615   -0.000033530    0.000000685
     34        1           0.000017740    0.000028463   -0.000027428
     35        1          -0.000049079   -0.000034905    0.000017888
     36        1           0.000006415    0.000000633    0.000014518
     37        1           0.000008247   -0.000005028    0.000010240
     38        1          -0.000002788    0.000034902    0.000006163
     39        1           0.000026307    0.000023246   -0.000011123
     40        1          -0.000031496    0.000031740   -0.000017341
     41        1           0.000014895   -0.000055636    0.000012059
     42        1           0.000040047   -0.000024688    0.000020280
     43        1           0.000002052   -0.000008406    0.000010522
     44        1           0.000024776    0.000001966   -0.000014153
     45        1          -0.000007171   -0.000002885   -0.000004428
     46        1          -0.000002830   -0.000015923   -0.000010843
     47        1           0.000029211    0.000008937    0.000007401
     48        1           0.000007159   -0.000019930   -0.000045787
     49        1           0.000031931   -0.000036594   -0.000017471
     50        1          -0.000051882    0.000021671    0.000046983
     51        1          -0.000007850    0.000005307   -0.000009913
     52        1          -0.000000263   -0.000011316    0.000010139
     53        1          -0.000012115   -0.000004473    0.000004810
     54        1          -0.000037769    0.000025044    0.000014418
     55        1           0.000009092   -0.000026441    0.000024610
     56        1           0.000019349   -0.000008727    0.000035237
     57        1          -0.000019281   -0.000031524    0.000023831
     58        1          -0.000025061    0.000073885   -0.000075309
     59        8           0.000327065    0.000081386    0.000317388
     60        1          -0.000104618    0.000053879    0.000072859
     61        1           0.000451207    0.000078311   -0.000454327
     62        6           0.000015573    0.000003131   -0.000299369
     63        8           0.000183722   -0.000386468    0.000322143
     64        7           0.000128593    0.000114304   -0.000185365
     65        6          -0.000156009    0.000157504    0.000018802
     66        6           0.000038313   -0.000148772    0.000071593
     67        8           0.000028334   -0.000180205    0.000118542
     68        7           0.000017633   -0.000252533    0.000265552
     69        1           0.000100496   -0.000000780   -0.000074730
     70        1          -0.000009749    0.000061617    0.000057311
     71        1           0.000010216    0.000053907    0.000059207
     72        1          -0.000023787   -0.000065078   -0.000009260
     73        6          -0.000036400    0.000256934   -0.000241235
     74        1          -0.000138458    0.000010496   -0.000076464
     75        1          -0.000055408   -0.000001438    0.000016240
     76        1          -0.000033238   -0.000030743    0.000226203
     77        6           0.000017906    0.000079265   -0.000017034
     78        1          -0.000012521   -0.000015464   -0.000020028
     79        1           0.000020540   -0.000000146   -0.000007048
     80        1           0.000049604   -0.000012546   -0.000030492
     81       12          -0.000447285    0.001096864   -0.000285231
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001096864 RMS     0.000153374

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000436367 RMS     0.000081834
 Search for a local minimum.
 Step number  10 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10
 DE= -3.76D-05 DEPred=-4.01D-05 R= 9.37D-01
 TightC=F SS=  1.41D+00  RLast= 1.18D-01 DXNew= 7.4114D-01 3.5334D-01
 Trust test= 9.37D-01 RLast= 1.18D-01 DXMaxT set to 4.41D-01
 ITU=  1  1  1  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00229   0.00230   0.00230   0.00230   0.00289
     Eigenvalues ---    0.00327   0.00372   0.00458   0.00517   0.00527
     Eigenvalues ---    0.00550   0.00689   0.00740   0.00772   0.00842
     Eigenvalues ---    0.00953   0.01095   0.01169   0.01291   0.01313
     Eigenvalues ---    0.01356   0.01367   0.01377   0.01408   0.01469
     Eigenvalues ---    0.01523   0.01562   0.01673   0.01804   0.01815
     Eigenvalues ---    0.01831   0.01843   0.01917   0.01931   0.02049
     Eigenvalues ---    0.02081   0.02108   0.02132   0.02147   0.02256
     Eigenvalues ---    0.02275   0.02282   0.02323   0.02654   0.02873
     Eigenvalues ---    0.02965   0.03198   0.03390   0.03572   0.03694
     Eigenvalues ---    0.03915   0.03999   0.04148   0.04376   0.04464
     Eigenvalues ---    0.04785   0.05256   0.05345   0.05359   0.05377
     Eigenvalues ---    0.05382   0.05393   0.05433   0.05446   0.05473
     Eigenvalues ---    0.05509   0.05512   0.05523   0.05533   0.06008
     Eigenvalues ---    0.06335   0.06663   0.06892   0.06926   0.07300
     Eigenvalues ---    0.07394   0.07476   0.07560   0.07694   0.08251
     Eigenvalues ---    0.08314   0.09063   0.09108   0.09313   0.09486
     Eigenvalues ---    0.09529   0.09631   0.10026   0.10360   0.10861
     Eigenvalues ---    0.11340   0.11805   0.12253   0.12544   0.12783
     Eigenvalues ---    0.12939   0.12991   0.13081   0.13935   0.15012
     Eigenvalues ---    0.15280   0.15759   0.15976   0.15982   0.15988
     Eigenvalues ---    0.15989   0.15992   0.15994   0.15997   0.15998
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16004   0.16010   0.16023   0.16044   0.16579
     Eigenvalues ---    0.16817   0.17649   0.18383   0.20828   0.21270
     Eigenvalues ---    0.21553   0.21826   0.22132   0.22295   0.22462
     Eigenvalues ---    0.22752   0.22824   0.23057   0.23308   0.23441
     Eigenvalues ---    0.23654   0.24211   0.24609   0.24643   0.24800
     Eigenvalues ---    0.25004   0.25164   0.25592   0.27191   0.27679
     Eigenvalues ---    0.27985   0.28099   0.28189   0.28441   0.29443
     Eigenvalues ---    0.30430   0.30664   0.31420   0.31531   0.31709
     Eigenvalues ---    0.32615   0.33596   0.33625   0.33641   0.33681
     Eigenvalues ---    0.33691   0.33755   0.33761   0.33763   0.33803
     Eigenvalues ---    0.33861   0.33967   0.33972   0.33981   0.34025
     Eigenvalues ---    0.34043   0.34057   0.34076   0.34093   0.34100
     Eigenvalues ---    0.34125   0.34165   0.34172   0.34174   0.34185
     Eigenvalues ---    0.34227   0.34236   0.34261   0.34284   0.34289
     Eigenvalues ---    0.34604   0.35046   0.35572   0.35986   0.36291
     Eigenvalues ---    0.36308   0.36316   0.36358   0.36491   0.38926
     Eigenvalues ---    0.39460   0.39786   0.42310   0.42508   0.42646
     Eigenvalues ---    0.45052   0.45178   0.45250   0.45497   0.45596
     Eigenvalues ---    0.45607   0.45692   0.45700   0.48731   0.48815
     Eigenvalues ---    0.48895   0.48957   0.49936   0.54611   0.54927
     Eigenvalues ---    0.55358   0.55573   0.55938   0.71198   0.71675
     Eigenvalues ---    0.747271000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-7.38244362D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.11229   -0.05610   -0.19150    0.08055    0.05475
 Iteration  1 RMS(Cart)=  0.00602815 RMS(Int)=  0.00001642
 Iteration  2 RMS(Cart)=  0.00002412 RMS(Int)=  0.00000580
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000580
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00001   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639  -0.00002   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387   0.00003   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843  -0.00001   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722   0.00003   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478  -0.00004   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00007   0.00001   0.00000   0.00000   8.00824
   Z14       -5.63729  -0.00003   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527  -0.00002   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00003   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00002   0.00000   0.00000   0.00000   2.81231
    R1        2.93034  -0.00002  -0.00001  -0.00015  -0.00016   2.93017
    R2        2.07170   0.00000   0.00000   0.00001   0.00002   2.07172
    R3        2.07058  -0.00001   0.00001  -0.00004  -0.00003   2.07055
    R4        2.07662   0.00000   0.00001   0.00001   0.00001   2.07663
    R5        2.84270   0.00001  -0.00001  -0.00005  -0.00006   2.84264
    R6        2.06972   0.00003   0.00000   0.00010   0.00009   2.06982
    R7        2.08005   0.00000  -0.00001  -0.00002  -0.00003   2.08002
    R8        2.62135  -0.00014  -0.00005  -0.00021  -0.00026   2.62108
    R9        2.65363   0.00004  -0.00005  -0.00002  -0.00007   2.65356
   R10        2.66167   0.00003   0.00014  -0.00007   0.00007   2.66174
   R11        2.04217   0.00001   0.00003  -0.00002   0.00002   2.04219
   R12        2.59672  -0.00017  -0.00005  -0.00019  -0.00024   2.59648
   R13        1.91146   0.00000   0.00000   0.00000   0.00001   1.91147
   R14        2.53459   0.00015   0.00025   0.00005   0.00030   2.53490
   R15        2.03619  -0.00006   0.00005  -0.00014  -0.00010   2.03610
   R16        4.19071  -0.00020  -0.00209   0.00108  -0.00100   4.18971
   R17        2.91897   0.00002  -0.00003   0.00006   0.00003   2.91901
   R18        2.07325   0.00000   0.00002   0.00002   0.00004   2.07329
   R19        2.07733   0.00001   0.00001   0.00004   0.00005   2.07738
   R20        2.07574   0.00003  -0.00002   0.00008   0.00006   2.07579
   R21        2.92786   0.00005  -0.00008   0.00029   0.00021   2.92806
   R22        2.07754  -0.00003   0.00000  -0.00007  -0.00007   2.07747
   R23        2.07286   0.00002  -0.00001   0.00005   0.00003   2.07290
   R24        2.88515  -0.00003   0.00003  -0.00002   0.00000   2.88516
   R25        2.07120   0.00003   0.00000   0.00008   0.00008   2.07128
   R26        2.07708  -0.00002   0.00003  -0.00006  -0.00003   2.07706
   R27        2.41218   0.00020  -0.00013   0.00017   0.00005   2.41223
   R28        2.52288   0.00006   0.00004   0.00011   0.00014   2.52302
   R29        4.06249   0.00006   0.00017   0.00112   0.00129   4.06379
   R30        2.62779   0.00028   0.00029   0.00301   0.00330   2.63109
   R31        2.91607  -0.00006   0.00002  -0.00018  -0.00016   2.91591
   R32        2.07173   0.00001   0.00000   0.00001   0.00001   2.07173
   R33        2.07049   0.00000  -0.00001  -0.00001  -0.00002   2.07047
   R34        2.07352  -0.00001   0.00000  -0.00002  -0.00001   2.07350
   R35        2.84697  -0.00012   0.00004  -0.00043  -0.00038   2.84659
   R36        2.07957   0.00002  -0.00001   0.00003   0.00002   2.07958
   R37        2.08039   0.00002  -0.00002   0.00005   0.00002   2.08041
   R38        2.62131  -0.00020   0.00003  -0.00035  -0.00031   2.62099
   R39        2.65602   0.00002  -0.00011  -0.00002  -0.00013   2.65589
   R40        2.65784   0.00008   0.00025  -0.00007   0.00019   2.65803
   R41        2.03550  -0.00004   0.00006  -0.00010  -0.00005   2.03546
   R42        2.59662  -0.00026  -0.00011  -0.00028  -0.00039   2.59623
   R43        1.91258   0.00002   0.00000   0.00004   0.00003   1.91261
   R44        2.53266   0.00014   0.00025   0.00007   0.00031   2.53298
   R45        2.03623  -0.00006   0.00003  -0.00013  -0.00010   2.03613
   R46        4.09678  -0.00037  -0.00308  -0.00276  -0.00584   4.09095
   R47        2.91744  -0.00003  -0.00005  -0.00008  -0.00013   2.91731
   R48        2.07259   0.00001  -0.00001   0.00003   0.00003   2.07261
   R49        2.07245   0.00000  -0.00001   0.00002   0.00001   2.07247
   R50        2.07057  -0.00001   0.00001  -0.00003  -0.00003   2.07054
   R51        2.84419  -0.00004  -0.00001  -0.00011  -0.00012   2.84407
   R52        2.07878   0.00002   0.00001   0.00005   0.00007   2.07884
   R53        2.07912   0.00001   0.00001   0.00003   0.00004   2.07915
   R54        2.62273  -0.00023   0.00000  -0.00040  -0.00040   2.62234
   R55        2.65239   0.00010  -0.00008   0.00014   0.00006   2.65245
   R56        2.65004   0.00010   0.00024  -0.00001   0.00022   2.65027
   R57        2.03603  -0.00004   0.00009  -0.00008   0.00001   2.03604
   R58        2.60310  -0.00022  -0.00016  -0.00025  -0.00041   2.60269
   R59        1.91279   0.00002  -0.00001   0.00003   0.00002   1.91281
   R60        2.52854   0.00007   0.00031  -0.00002   0.00028   2.52882
   R61        2.03735  -0.00008   0.00003  -0.00019  -0.00015   2.03720
   R62        4.10294  -0.00029  -0.00361  -0.00302  -0.00664   4.09630
   R63        1.85823   0.00005   0.00009   0.00001   0.00010   1.85832
   R64        2.05645  -0.00030   0.00008  -0.00139  -0.00132   2.05513
   R65        3.78748  -0.00044  -0.00205   0.00005  -0.00201   3.78548
   R66        2.39709  -0.00017   0.00019  -0.00018   0.00000   2.39710
   R67        2.57978  -0.00006  -0.00020  -0.00014  -0.00035   2.57943
   R68        2.86555   0.00009   0.00006   0.00026   0.00032   2.86587
   R69        4.12643   0.00017   0.00380  -0.00159   0.00221   4.12864
   R70        2.77348   0.00026  -0.00030   0.00079   0.00049   2.77397
   R71        1.91439  -0.00004   0.00001  -0.00006  -0.00005   1.91434
   R72        2.90099   0.00018  -0.00020   0.00032   0.00012   2.90111
   R73        2.07517   0.00000  -0.00003  -0.00001  -0.00004   2.07513
   R74        2.06863  -0.00007  -0.00003  -0.00014  -0.00018   2.06845
   R75        2.41443   0.00000   0.00015   0.00001   0.00016   2.41459
   R76        2.54397   0.00032  -0.00002   0.00061   0.00058   2.54455
   R77        4.08405   0.00021   0.00367   0.00471   0.00839   4.09244
   R78        1.91781   0.00007  -0.00005   0.00012   0.00007   1.91788
   R79        2.78979   0.00014  -0.00016   0.00037   0.00021   2.79000
   R80        2.06863  -0.00004  -0.00001  -0.00008  -0.00009   2.06853
   R81        2.06292  -0.00002   0.00002  -0.00005  -0.00003   2.06289
   R82        2.07185  -0.00005   0.00004  -0.00014  -0.00010   2.07175
   R83        2.07200   0.00001  -0.00002   0.00003   0.00001   2.07201
   R84        2.06840   0.00001   0.00000   0.00001   0.00001   2.06840
   R85        2.06838   0.00003  -0.00001   0.00006   0.00005   2.06843
    A1        1.92372   0.00001   0.00004   0.00010   0.00013   1.92385
    A2        1.93559  -0.00002   0.00001  -0.00010  -0.00009   1.93550
    A3        1.95310   0.00000   0.00001  -0.00003  -0.00002   1.95308
    A4        1.88815   0.00000  -0.00001   0.00002   0.00001   1.88816
    A5        1.87344   0.00000  -0.00005   0.00000  -0.00005   1.87338
    A6        1.88747   0.00001   0.00000   0.00002   0.00002   1.88749
    A7        1.99052   0.00002  -0.00013  -0.00024  -0.00037   1.99015
    A8        1.90877   0.00000   0.00001   0.00022   0.00024   1.90901
    A9        1.90527  -0.00003   0.00009  -0.00026  -0.00017   1.90510
   A10        1.87958  -0.00001   0.00000   0.00013   0.00013   1.87971
   A11        1.91855   0.00001   0.00007   0.00010   0.00017   1.91872
   A12        1.85627   0.00001  -0.00003   0.00007   0.00004   1.85632
   A13        2.30540  -0.00008  -0.00008  -0.00015  -0.00023   2.30517
   A14        2.14699   0.00013   0.00005   0.00027   0.00032   2.14731
   A15        1.83075  -0.00004   0.00004  -0.00011  -0.00008   1.83067
   A16        1.91974   0.00009   0.00005   0.00021   0.00026   1.92000
   A17        2.23930  -0.00002  -0.00025   0.00003  -0.00022   2.23908
   A18        2.12400  -0.00007   0.00020  -0.00026  -0.00006   2.12394
   A19        1.89473   0.00005   0.00003   0.00004   0.00006   1.89479
   A20        2.19217   0.00001  -0.00005   0.00011   0.00006   2.19223
   A21        2.19618  -0.00006   0.00002  -0.00013  -0.00012   2.19607
   A22        1.92699   0.00002   0.00003   0.00007   0.00010   1.92710
   A23        2.15913  -0.00001  -0.00011  -0.00003  -0.00014   2.15899
   A24        2.19705   0.00000   0.00008  -0.00004   0.00004   2.19709
   A25        1.85256  -0.00011  -0.00015  -0.00020  -0.00035   1.85221
   A26        2.20649   0.00019   0.00054   0.00054   0.00108   2.20757
   A27        2.22308  -0.00008  -0.00040  -0.00045  -0.00086   2.22223
   A28        1.93568   0.00001   0.00000   0.00005   0.00005   1.93574
   A29        1.93490   0.00000   0.00001  -0.00002  -0.00002   1.93489
   A30        1.93362   0.00002   0.00000   0.00016   0.00016   1.93378
   A31        1.88901  -0.00001   0.00004  -0.00021  -0.00018   1.88883
   A32        1.88590  -0.00001  -0.00002   0.00001  -0.00001   1.88589
   A33        1.88287  -0.00001  -0.00003   0.00001  -0.00002   1.88285
   A34        1.97072   0.00003  -0.00008   0.00039   0.00030   1.97102
   A35        1.91357  -0.00002   0.00000  -0.00034  -0.00033   1.91323
   A36        1.91061  -0.00001   0.00006   0.00002   0.00009   1.91070
   A37        1.90157   0.00000   0.00003  -0.00003   0.00001   1.90158
   A38        1.88901   0.00002  -0.00011   0.00016   0.00005   1.88906
   A39        1.87587  -0.00001   0.00010  -0.00023  -0.00014   1.87574
   A40        1.93629   0.00013   0.00011   0.00070   0.00080   1.93709
   A41        1.93988   0.00000  -0.00001   0.00033   0.00032   1.94020
   A42        1.90319   0.00000   0.00005  -0.00014  -0.00008   1.90311
   A43        1.90478  -0.00006  -0.00004  -0.00002  -0.00006   1.90472
   A44        1.89168  -0.00007  -0.00003  -0.00064  -0.00067   1.89100
   A45        1.88673   0.00000  -0.00008  -0.00028  -0.00036   1.88638
   A46        2.10057   0.00003   0.00016  -0.00014   0.00003   2.10060
   A47        2.04470  -0.00014   0.00014  -0.00033  -0.00021   2.04449
   A48        2.13709   0.00011  -0.00028   0.00033   0.00006   2.13715
   A49        1.82126  -0.00010   0.00033   0.00031   0.00065   1.82191
   A50        1.82634  -0.00017  -0.00015  -0.00121  -0.00137   1.82497
   A51        1.93884   0.00000  -0.00008   0.00004  -0.00004   1.93880
   A52        1.92269  -0.00004   0.00004  -0.00022  -0.00019   1.92250
   A53        1.94176   0.00001  -0.00001   0.00007   0.00006   1.94182
   A54        1.88577   0.00002  -0.00003   0.00008   0.00006   1.88583
   A55        1.89093  -0.00001   0.00006   0.00000   0.00007   1.89100
   A56        1.88192   0.00001   0.00002   0.00004   0.00006   1.88198
   A57        1.97783  -0.00011   0.00015  -0.00084  -0.00069   1.97715
   A58        1.90113   0.00003  -0.00005   0.00015   0.00010   1.90124
   A59        1.90670   0.00005  -0.00003   0.00031   0.00028   1.90697
   A60        1.90466   0.00003   0.00000   0.00012   0.00012   1.90478
   A61        1.91247   0.00002  -0.00005   0.00010   0.00004   1.91252
   A62        1.85713  -0.00001  -0.00003   0.00023   0.00020   1.85733
   A63        2.32342  -0.00007   0.00000  -0.00052  -0.00051   2.32291
   A64        2.13433   0.00000   0.00005   0.00027   0.00031   2.13464
   A65        1.82532   0.00007  -0.00004   0.00023   0.00019   1.82551
   A66        1.92161  -0.00001   0.00007  -0.00008  -0.00001   1.92160
   A67        2.24507   0.00000  -0.00016   0.00007  -0.00009   2.24498
   A68        2.11605   0.00001   0.00010  -0.00004   0.00006   2.11611
   A69        1.89990  -0.00002   0.00015  -0.00022  -0.00007   1.89983
   A70        2.18845   0.00005   0.00000   0.00029   0.00028   2.18874
   A71        2.19445  -0.00004  -0.00013  -0.00010  -0.00023   2.19422
   A72        1.92143   0.00006   0.00002   0.00014   0.00016   1.92159
   A73        2.17768   0.00001  -0.00007   0.00000  -0.00008   2.17760
   A74        2.18328  -0.00007   0.00008  -0.00013  -0.00005   2.18322
   A75        1.85650  -0.00010  -0.00019  -0.00009  -0.00027   1.85622
   A76        2.19240   0.00001   0.00016  -0.00081  -0.00063   2.19177
   A77        2.20751   0.00010  -0.00001   0.00073   0.00071   2.20822
   A78        1.94111   0.00002   0.00000   0.00011   0.00011   1.94122
   A79        1.94201  -0.00003   0.00000  -0.00017  -0.00017   1.94183
   A80        1.92516   0.00000  -0.00001   0.00003   0.00002   1.92518
   A81        1.88990   0.00000   0.00002   0.00002   0.00004   1.88993
   A82        1.87745   0.00000   0.00001   0.00010   0.00010   1.87755
   A83        1.88604   0.00000  -0.00002  -0.00008  -0.00010   1.88594
   A84        1.95857  -0.00005   0.00014  -0.00027  -0.00013   1.95844
   A85        1.90831   0.00000  -0.00003  -0.00018  -0.00021   1.90810
   A86        1.90610   0.00003   0.00003   0.00033   0.00036   1.90647
   A87        1.91328   0.00001  -0.00004  -0.00010  -0.00014   1.91314
   A88        1.91914   0.00001  -0.00011   0.00010   0.00000   1.91913
   A89        1.85555   0.00000   0.00001   0.00013   0.00014   1.85569
   A90        2.30150   0.00001   0.00019  -0.00006   0.00012   2.30162
   A91        2.15564   0.00000  -0.00015   0.00013  -0.00002   2.15562
   A92        1.82604  -0.00001  -0.00004  -0.00007  -0.00011   1.82593
   A93        1.92173   0.00006   0.00007   0.00017   0.00024   1.92197
   A94        2.24703  -0.00005  -0.00017  -0.00016  -0.00033   2.24670
   A95        2.11439  -0.00001   0.00010  -0.00003   0.00008   2.11446
   A96        1.89756   0.00001   0.00014  -0.00003   0.00011   1.89767
   A97        2.19123   0.00003  -0.00002   0.00017   0.00015   2.19138
   A98        2.19432  -0.00004  -0.00011  -0.00016  -0.00028   2.19404
   A99        1.92012   0.00005   0.00002   0.00008   0.00010   1.92023
   A100       2.17997   0.00004  -0.00005   0.00026   0.00021   2.18018
   A101       2.18272  -0.00009   0.00004  -0.00036  -0.00032   2.18240
   A102       1.85929  -0.00011  -0.00020  -0.00016  -0.00036   1.85893
   A103       2.22281   0.00002   0.00010  -0.00003   0.00007   2.22288
   A104       2.18684   0.00009   0.00002  -0.00001   0.00001   2.18685
   A105       1.76040  -0.00003  -0.00023   0.00010  -0.00011   1.76028
   A106       2.19584   0.00005  -0.00102   0.00123   0.00023   2.19607
   A107       2.17696  -0.00001  -0.00036  -0.00053  -0.00085   2.17611
   A108       2.08834  -0.00001  -0.00019  -0.00073  -0.00094   2.08740
   A109       2.13060  -0.00025   0.00030  -0.00042  -0.00011   2.13049
   A110       2.11190   0.00001  -0.00013  -0.00022  -0.00036   2.11154
   A111       2.04057   0.00025  -0.00016   0.00063   0.00046   2.04103
   A112       2.36597   0.00040  -0.00032   0.00344   0.00312   2.36909
   A113       2.15111  -0.00009  -0.00018   0.00042   0.00026   2.15137
   A114       2.06764   0.00002   0.00002  -0.00037  -0.00035   2.06729
   A115       2.06342   0.00007   0.00016  -0.00015   0.00001   2.06343
   A116       1.97914   0.00040  -0.00063   0.00184   0.00123   1.98037
   A117       1.90831  -0.00025   0.00004  -0.00089  -0.00084   1.90746
   A118       1.89723  -0.00003   0.00025  -0.00036  -0.00012   1.89711
   A119       1.82120   0.00001  -0.00017   0.00033   0.00015   1.82135
   A120       1.95209  -0.00019   0.00034  -0.00083  -0.00049   1.95160
   A121       1.90342   0.00005   0.00018  -0.00014   0.00004   1.90346
   A122       2.09394  -0.00018   0.00038  -0.00055  -0.00014   2.09380
   A123       2.03657   0.00021  -0.00006   0.00050   0.00043   2.03700
   A124       2.15032  -0.00004  -0.00033   0.00001  -0.00033   2.14999
   A125       2.13382  -0.00013  -0.00106   0.00119   0.00013   2.13395
   A126       2.06324   0.00006  -0.00009  -0.00009  -0.00019   2.06306
   A127       2.16095  -0.00009  -0.00018  -0.00016  -0.00034   2.16060
   A128       2.03765   0.00000  -0.00002  -0.00041  -0.00043   2.03721
   A129       1.91422  -0.00004  -0.00003  -0.00045  -0.00048   1.91374
   A130       1.89610   0.00006  -0.00007   0.00057   0.00050   1.89660
   A131       1.89884   0.00029  -0.00016   0.00108   0.00092   1.89976
   A132       1.91259   0.00001  -0.00014   0.00006  -0.00008   1.91251
   A133       1.93452  -0.00020   0.00008  -0.00114  -0.00106   1.93346
   A134       1.90708  -0.00011   0.00032  -0.00008   0.00024   1.90732
   A135       1.90426  -0.00004  -0.00006  -0.00028  -0.00034   1.90392
   A136       1.90399   0.00003   0.00016   0.00026   0.00043   1.90441
   A137       1.97568   0.00007  -0.00006   0.00028   0.00023   1.97591
   A138       1.87694   0.00000  -0.00010  -0.00001  -0.00011   1.87683
   A139       1.89396  -0.00003   0.00008  -0.00024  -0.00016   1.89379
   A140       1.90651  -0.00003  -0.00002  -0.00004  -0.00006   1.90645
   A141       1.66265   0.00010   0.00108   0.00004   0.00113   1.66378
   A142       1.51305   0.00004   0.00048  -0.00051  -0.00003   1.51301
   A143       1.64430   0.00006   0.00066  -0.00061   0.00005   1.64435
   A144       1.64137  -0.00011   0.00019  -0.00154  -0.00136   1.64000
   A145       1.68348   0.00011   0.00123   0.00053   0.00178   1.68526
   A146       1.59525   0.00001   0.00033  -0.00051  -0.00015   1.59510
   A147       1.51737   0.00003  -0.00042   0.00115   0.00072   1.51809
   A148       1.48852  -0.00007  -0.00023   0.00056   0.00033   1.48885
   A149       1.53530  -0.00004  -0.00099   0.00000  -0.00097   1.53432
   A150       1.63282  -0.00005  -0.00106   0.00040  -0.00064   1.63218
   A151       1.46644  -0.00010  -0.00087   0.00017  -0.00069   1.46575
   A152       1.47273   0.00000  -0.00083   0.00040  -0.00042   1.47231
   A153       3.15309  -0.00011  -0.00064  -0.00012  -0.00074   3.15235
   A154       3.18002   0.00012   0.00067   0.00119   0.00185   3.18187
   A155       3.30402  -0.00001   0.00127  -0.00150  -0.00023   3.30379
   A156       3.15735   0.00010   0.00114  -0.00112   0.00002   3.15737
   A157       3.37867  -0.00018  -0.00033  -0.00140  -0.00173   3.37694
   A158       3.00467  -0.00001   0.00035   0.00020   0.00055   3.00522
   A159       3.07334  -0.00008  -0.00029  -0.00054  -0.00084   3.07250
   A160       3.28100   0.00013   0.00175  -0.00008   0.00168   3.28267
    D1        3.11333   0.00000  -0.00035   0.00040   0.00005   3.11339
    D2        1.00784   0.00000  -0.00027   0.00023  -0.00003   1.00781
    D3       -1.01650   0.00000  -0.00029   0.00017  -0.00012  -1.01662
    D4        1.02281   0.00000  -0.00037   0.00039   0.00002   1.02283
    D5       -1.08268   0.00000  -0.00029   0.00022  -0.00007  -1.08275
    D6       -3.10702   0.00000  -0.00031   0.00015  -0.00016  -3.10718
    D7       -1.08647   0.00000  -0.00039   0.00045   0.00006  -1.08640
    D8        3.09123   0.00000  -0.00030   0.00028  -0.00002   3.09121
    D9        1.06689   0.00001  -0.00032   0.00021  -0.00011   1.06677
   D10       -2.14644   0.00000   0.00038  -0.00100  -0.00061  -2.14705
   D11        1.00670  -0.00001  -0.00013  -0.00217  -0.00230   1.00440
   D12       -0.02473   0.00001   0.00031  -0.00077  -0.00046  -0.02519
   D13        3.12841   0.00000  -0.00020  -0.00195  -0.00214   3.12626
   D14        1.99061   0.00002   0.00031  -0.00056  -0.00025   1.99036
   D15       -1.13944   0.00001  -0.00020  -0.00174  -0.00194  -1.14137
   D16       -3.12813   0.00000  -0.00043  -0.00110  -0.00153  -3.12966
   D17        0.03179  -0.00001  -0.00059   0.00012  -0.00047   0.03132
   D18        0.00345   0.00002   0.00002  -0.00008  -0.00007   0.00338
   D19       -3.11982   0.00000  -0.00014   0.00114   0.00099  -3.11883
   D20        3.13116  -0.00003   0.00048  -0.00050  -0.00001   3.13114
   D21       -0.02535  -0.00001   0.00036   0.00032   0.00068  -0.02468
   D22       -0.00157  -0.00004   0.00009  -0.00140  -0.00130  -0.00288
   D23        3.12510  -0.00001  -0.00004  -0.00058  -0.00061   3.12449
   D24       -0.00407   0.00002  -0.00012   0.00155   0.00143  -0.00264
   D25        3.09107  -0.00001  -0.00030  -0.00096  -0.00126   3.08980
   D26        3.12062   0.00003   0.00003   0.00043   0.00045   3.12108
   D27       -0.06743   0.00001  -0.00016  -0.00209  -0.00225  -0.06967
   D28       -0.00094   0.00006  -0.00017   0.00247   0.00230   0.00136
   D29       -3.13805   0.00002   0.00023   0.00126   0.00149  -3.13656
   D30       -3.12758   0.00003  -0.00004   0.00165   0.00161  -3.12597
   D31        0.01850  -0.00001   0.00036   0.00044   0.00079   0.01929
   D32        0.00302  -0.00005   0.00017  -0.00245  -0.00227   0.00075
   D33       -3.09153  -0.00003   0.00033   0.00006   0.00039  -3.09114
   D34        3.14001  -0.00001  -0.00024  -0.00120  -0.00144   3.13857
   D35        0.04546   0.00001  -0.00008   0.00131   0.00122   0.04668
   D36        2.00941   0.00000  -0.00055   0.00212   0.00157   2.01098
   D37       -2.59498   0.00011   0.00070   0.00260   0.00330  -2.59168
   D38        0.40721  -0.00003  -0.00106   0.00268   0.00162   0.40883
   D39       -1.06392   0.00008  -0.00026   0.00266   0.00241  -1.06152
   D40       -1.18834  -0.00003  -0.00076  -0.00091  -0.00166  -1.19000
   D41        0.49045   0.00008   0.00049  -0.00042   0.00007   0.49052
   D42       -2.79055  -0.00006  -0.00126  -0.00034  -0.00161  -2.79215
   D43        2.02151   0.00004  -0.00046  -0.00036  -0.00082   2.02068
   D44        1.06169   0.00000   0.00007  -0.00048  -0.00041   1.06127
   D45       -3.09773   0.00000   0.00006  -0.00050  -0.00044  -3.09816
   D46       -1.04395  -0.00003   0.00022  -0.00096  -0.00074  -1.04470
   D47       -1.03732   0.00001   0.00001  -0.00023  -0.00022  -1.03754
   D48        1.08645   0.00002   0.00000  -0.00025  -0.00024   1.08621
   D49        3.14022  -0.00001   0.00016  -0.00071  -0.00055   3.13968
   D50       -3.12725   0.00001   0.00005  -0.00033  -0.00028  -3.12753
   D51       -1.00348   0.00001   0.00004  -0.00034  -0.00031  -1.00379
   D52        1.05030  -0.00002   0.00019  -0.00081  -0.00061   1.04968
   D53       -1.06803  -0.00001  -0.00107  -0.00238  -0.00345  -1.07148
   D54        1.05473   0.00000  -0.00106  -0.00169  -0.00275   1.05198
   D55        3.13299  -0.00001  -0.00113  -0.00192  -0.00305   3.12993
   D56        3.08463   0.00000  -0.00105  -0.00219  -0.00323   3.08140
   D57       -1.07580   0.00001  -0.00103  -0.00150  -0.00254  -1.07833
   D58        1.00246   0.00000  -0.00110  -0.00173  -0.00284   0.99963
   D59        1.04989   0.00000  -0.00112  -0.00199  -0.00310   1.04678
   D60       -3.11054   0.00001  -0.00110  -0.00130  -0.00241  -3.11295
   D61       -1.03228   0.00000  -0.00118  -0.00153  -0.00271  -1.03499
   D62       -0.89775   0.00003   0.00076   0.00426   0.00502  -0.89273
   D63        2.20123  -0.00002   0.00121   0.00079   0.00200   2.20323
   D64       -3.04095  -0.00001   0.00073   0.00340   0.00413  -3.03682
   D65        0.05803  -0.00006   0.00118  -0.00007   0.00111   0.05914
   D66        1.19131   0.00006   0.00087   0.00411   0.00497   1.19628
   D67       -1.99290   0.00001   0.00132   0.00064   0.00195  -1.99094
   D68        2.93897  -0.00007  -0.00010  -0.00451  -0.00462   2.93435
   D69       -0.15769  -0.00001  -0.00059  -0.00084  -0.00143  -0.15911
   D70       -2.95202   0.00005  -0.00063   0.00421   0.00359  -2.94843
   D71        0.14599   0.00000  -0.00015   0.00065   0.00050   0.14650
   D72        0.03122  -0.00002   0.00159   0.00141   0.00302   0.03424
   D73       -0.12132  -0.00002   0.00093   0.00060   0.00154  -0.11978
   D74        2.39671   0.00005  -0.00194   0.00311   0.00118   2.39789
   D75       -1.04639   0.00000  -0.00027   0.00037   0.00010  -1.04629
   D76        1.07721  -0.00002  -0.00021   0.00007  -0.00014   1.07708
   D77        3.09913   0.00001  -0.00029   0.00060   0.00031   3.09944
   D78       -3.13536   0.00000  -0.00021   0.00039   0.00018  -3.13518
   D79       -1.01176  -0.00002  -0.00015   0.00009  -0.00006  -1.01181
   D80        1.01016   0.00001  -0.00023   0.00062   0.00039   1.01055
   D81        1.06180   0.00001  -0.00025   0.00044   0.00019   1.06199
   D82       -3.09779  -0.00001  -0.00019   0.00015  -0.00004  -3.09783
   D83       -1.07587   0.00002  -0.00027   0.00067   0.00041  -1.07546
   D84       -0.08526  -0.00001  -0.00002   0.00020   0.00018  -0.08508
   D85        3.03690  -0.00002   0.00027  -0.00052  -0.00025   3.03666
   D86       -2.20689   0.00001  -0.00006   0.00048   0.00042  -2.20647
   D87        0.91528   0.00000   0.00023  -0.00024   0.00000   0.91527
   D88        2.04920   0.00000   0.00000   0.00009   0.00009   2.04929
   D89       -1.11183  -0.00002   0.00030  -0.00063  -0.00033  -1.11216
   D90        3.12029  -0.00005   0.00037  -0.00173  -0.00136   3.11893
   D91        0.01159   0.00000  -0.00003  -0.00004  -0.00006   0.01153
   D92       -0.00433  -0.00003   0.00011  -0.00111  -0.00099  -0.00532
   D93       -3.11303   0.00001  -0.00028   0.00059   0.00031  -3.11272
   D94       -3.12086   0.00004  -0.00034   0.00158   0.00124  -3.11962
   D95       -0.00764   0.00001   0.00013   0.00062   0.00075  -0.00689
   D96        0.00608   0.00003  -0.00011   0.00103   0.00092   0.00699
   D97        3.11930   0.00000   0.00035   0.00007   0.00042   3.11972
   D98        0.00098   0.00003  -0.00007   0.00078   0.00071   0.00169
   D99       -2.90627   0.00001   0.00008   0.00133   0.00141  -2.90486
   D100       3.11252  -0.00001   0.00028  -0.00077  -0.00048   3.11204
   D101       0.20527  -0.00003   0.00044  -0.00022   0.00022   0.20549
   D102      -0.00580  -0.00001   0.00008  -0.00060  -0.00052  -0.00632
   D103       3.09453  -0.00001   0.00067  -0.00032   0.00035   3.09488
   D104      -3.11891   0.00002  -0.00039   0.00036  -0.00003  -3.11894
   D105      -0.01857   0.00001   0.00021   0.00063   0.00084  -0.01774
   D106       0.00296  -0.00001   0.00000  -0.00010  -0.00011   0.00285
   D107       2.90758  -0.00001  -0.00013  -0.00093  -0.00106   2.90652
   D108      -3.09721  -0.00001  -0.00060  -0.00038  -0.00098  -3.09819
   D109      -0.19260  -0.00001  -0.00073  -0.00120  -0.00193  -0.19452
   D110      -0.57835  -0.00001   0.00232  -0.00125   0.00107  -0.57729
   D111      -2.10122  -0.00008   0.00160  -0.00079   0.00082  -2.10040
   D112       1.06854   0.00005   0.00306  -0.00191   0.00114   1.06968
   D113       2.70016   0.00000   0.00197  -0.00145   0.00052   2.70068
   D114       2.84399  -0.00001   0.00252  -0.00042   0.00209   2.84608
   D115       1.32112  -0.00007   0.00180   0.00004   0.00185   1.32297
   D116      -1.79230   0.00006   0.00326  -0.00108   0.00217  -1.79013
   D117      -0.16068   0.00001   0.00217  -0.00062   0.00155  -0.15913
   D118      -1.05706   0.00000  -0.00010  -0.00038  -0.00048  -1.05754
   D119       3.09932   0.00002  -0.00011   0.00005  -0.00007   3.09926
   D120       1.07563   0.00000  -0.00012  -0.00020  -0.00032   1.07531
   D121       1.05152   0.00000  -0.00008  -0.00040  -0.00048   1.05105
   D122      -1.07528   0.00001  -0.00009   0.00003  -0.00006  -1.07534
   D123      -3.09897   0.00000  -0.00010  -0.00021  -0.00031  -3.09928
   D124      -3.13869  -0.00001  -0.00010  -0.00059  -0.00070  -3.13939
   D125       1.01769   0.00000  -0.00012  -0.00016  -0.00028   1.01741
   D126      -1.00600  -0.00001  -0.00012  -0.00041  -0.00053  -1.00653
   D127       0.31614  -0.00003  -0.00070  -0.00615  -0.00684   0.30930
   D128      -2.81931  -0.00001  -0.00110  -0.00435  -0.00545  -2.82476
   D129       2.44011  -0.00005  -0.00068  -0.00662  -0.00730   2.43281
   D130      -0.69534  -0.00003  -0.00108  -0.00482  -0.00591  -0.70125
   D131      -1.80912  -0.00004  -0.00075  -0.00646  -0.00722  -1.81634
   D132       1.33861  -0.00002  -0.00116  -0.00466  -0.00582   1.33279
   D133      -3.12823   0.00004  -0.00042   0.00313   0.00271  -3.12552
   D134       0.00313   0.00002   0.00061   0.00121   0.00182   0.00495
   D135       0.00807   0.00002  -0.00007   0.00158   0.00151   0.00958
   D136       3.13943   0.00000   0.00096  -0.00034   0.00062   3.14005
   D137       3.12987  -0.00003   0.00036  -0.00265  -0.00229   3.12758
   D138       0.00118  -0.00001   0.00000  -0.00127  -0.00127  -0.00009
   D139      -0.00700  -0.00002   0.00004  -0.00126  -0.00122  -0.00822
   D140      -3.13568   0.00001  -0.00032   0.00012  -0.00020  -3.13588
   D141      -0.00618  -0.00002   0.00007  -0.00132  -0.00126  -0.00744
   D142       2.96095   0.00000  -0.00041  -0.00255  -0.00296   2.95799
   D143      -3.13846   0.00000  -0.00086   0.00043  -0.00043  -3.13889
   D144      -0.17132   0.00002  -0.00134  -0.00080  -0.00214  -0.17346
   D145       0.00347   0.00000   0.00000   0.00049   0.00049   0.00396
   D146      -3.11024   0.00001  -0.00041   0.00122   0.00081  -3.10943
   D147       3.13213  -0.00002   0.00036  -0.00089  -0.00053   3.13160
   D148       0.01841  -0.00001  -0.00004  -0.00016  -0.00021   0.01821
   D149       0.00158   0.00001  -0.00004   0.00049   0.00045   0.00204
   D150      -2.97015   0.00000   0.00041   0.00169   0.00210  -2.96805
   D151       3.11525   0.00000   0.00036  -0.00022   0.00014   3.11539
   D152       0.14351  -0.00001   0.00081   0.00098   0.00179   0.14530
   D153      -1.46208  -0.00010   0.00022  -0.00340  -0.00317  -1.46525
   D154       0.19474   0.00000   0.00132  -0.00344  -0.00212   0.19262
   D155       1.70224   0.00001   0.00074  -0.00226  -0.00151   1.70073
   D156      -3.10567   0.00001   0.00001  -0.00187  -0.00186  -3.10754
   D157       1.47419  -0.00009  -0.00035  -0.00486  -0.00521   1.46898
   D158       3.13101   0.00001   0.00074  -0.00490  -0.00416   3.12686
   D159      -1.64468   0.00002   0.00017  -0.00372  -0.00355  -1.64823
   D160      -0.16940   0.00002  -0.00056  -0.00333  -0.00390  -0.17330
   D161       0.08780   0.00004  -0.00101  -0.00136  -0.00238   0.08542
   D162      -2.50630   0.00004   0.00149  -0.00239  -0.00086  -2.50716
   D163       1.74851   0.00002  -0.00105  -0.00273  -0.00378   1.74473
   D164       0.08377  -0.00008  -0.00219  -0.00271  -0.00490   0.07887
   D165      -1.43500  -0.00011  -0.00177  -0.00384  -0.00560  -1.44060
   D166      -2.90046  -0.00011  -0.00098  -0.00421  -0.00520  -2.90566
   D167      -0.72174   0.00001   0.00215  -0.00438  -0.00224  -0.72398
   D168      -2.38647  -0.00009   0.00100  -0.00436  -0.00337  -2.38984
   D169       2.37794  -0.00012   0.00143  -0.00549  -0.00407   2.37387
   D170       0.91248  -0.00012   0.00221  -0.00586  -0.00367   0.90881
   D171       0.83449  -0.00013  -0.00086  -0.00571  -0.00657   0.82792
   D172      -2.32465  -0.00011  -0.00090  -0.00588  -0.00678  -2.33142
   D173       0.09604   0.00006   0.00049   0.00378   0.00428   0.10031
   D174      -3.09498   0.00005   0.00105   0.00143   0.00249  -3.09249
   D175      -3.02869   0.00005   0.00053   0.00394   0.00448  -3.02421
   D176       0.06348   0.00004   0.00109   0.00159   0.00269   0.06617
   D177      -1.15335  -0.00001   0.00021  -0.00024  -0.00003  -1.15338
   D178       0.89252  -0.00002   0.00014  -0.00026  -0.00012   0.89240
   D179       3.01909   0.00001   0.00019   0.00007   0.00027   3.01936
   D180       1.97157   0.00000   0.00017  -0.00040  -0.00023   1.97134
   D181      -2.26575  -0.00001   0.00011  -0.00042  -0.00032  -2.26607
   D182      -0.13918   0.00002   0.00016  -0.00009   0.00007  -0.13911
   D183       3.07473   0.00003   0.00172   0.00234   0.00405   3.07878
   D184       1.38627  -0.00009   0.00041   0.00194   0.00234   1.38861
   D185      -1.61644   0.00004   0.00210   0.00188   0.00398  -1.61247
   D186      -0.15685  -0.00005   0.00130   0.00203   0.00332  -0.15353
   D187      -1.36703  -0.00004  -0.00141  -0.00147  -0.00287  -1.36990
   D188       0.65712   0.00005  -0.00197  -0.00053  -0.00250   0.65462
   D189       2.73331  -0.00005  -0.00159  -0.00143  -0.00301   2.73030
   D190       1.82387  -0.00003  -0.00196   0.00088  -0.00108   1.82280
   D191      -2.43516   0.00006  -0.00253   0.00182  -0.00071  -2.43587
   D192      -0.35897  -0.00004  -0.00215   0.00092  -0.00122  -0.36019
   D193       0.73886  -0.00004   0.00055   0.00171   0.00228   0.74114
   D194      -2.47411  -0.00016   0.00049   0.00106   0.00156  -2.47255
   D195      -1.33611   0.00004   0.00095   0.00160   0.00255  -1.33356
   D196       1.73410  -0.00008   0.00089   0.00094   0.00184   1.73594
   D197       2.89190   0.00007   0.00066   0.00199   0.00266   2.89456
   D198      -0.32108  -0.00005   0.00061   0.00133   0.00195  -0.31913
   D199       0.91373   0.00005   0.00039  -0.00396  -0.00357   0.91016
   D200      -2.15163   0.00017   0.00044  -0.00328  -0.00284  -2.15447
   D201       0.00148   0.00012  -0.00174   0.00045  -0.00129   0.00019
   D202      -2.91203   0.00024  -0.00019   0.00398   0.00379  -2.90824
   D203       3.06917  -0.00001  -0.00176  -0.00026  -0.00202   3.06715
   D204       0.15566   0.00011  -0.00021   0.00327   0.00306   0.15872
   D205       2.11675   0.00002  -0.00089   0.00211   0.00121   2.11796
   D206      -2.65609   0.00006  -0.00050   0.00166   0.00116  -2.65492
   D207       0.47928  -0.00005  -0.00148   0.00256   0.00107   0.48035
   D208      -1.16451   0.00000  -0.00060   0.00221   0.00159  -1.16292
   D209      -2.46293  -0.00011  -0.00234  -0.00636  -0.00869  -2.47163
   D210      -0.37283  -0.00009  -0.00257  -0.00621  -0.00878  -0.38160
   D211       1.70166  -0.00003  -0.00232  -0.00536  -0.00768   1.69398
   D212       0.90367  -0.00001  -0.00080  -0.00291  -0.00372   0.89996
   D213       2.99378   0.00002  -0.00104  -0.00276  -0.00380   2.98998
   D214      -1.21492   0.00008  -0.00078  -0.00191  -0.00270  -1.21762
         Item               Value     Threshold  Converged?
 Maximum Force            0.000435     0.000450     YES
 RMS     Force            0.000083     0.000300     YES
 Maximum Displacement     0.041572     0.001800     NO 
 RMS     Displacement     0.006029     0.001200     NO 
 Predicted change in Energy=-1.218727D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.811398   -2.730784   -3.552361
      2          6           0       -3.145509   -1.332303   -3.624082
      3          6           0       -1.914426   -1.195607   -2.770529
      4          6           0       -1.582316   -0.313844   -1.752683
      5          7           0       -0.793355   -2.030450   -2.904788
      6          6           0        0.156526   -1.637237   -1.993205
      7          7           0       -0.287557   -0.595143   -1.274728
      8          6           0       -5.093609   -1.108971   -0.174700
      9          6           0       -5.825583   -0.081787    0.716993
     10          6           0       -5.278895    1.358641    0.552251
     11          6           0       -3.807610    1.434290    0.952991
     12          8           0       -3.420671    0.970636    2.077599
     13          8           0       -2.959050    1.950171    0.060596
     14          6           0       -1.994604   -4.245887    3.031475
     15          6           0       -0.677965   -3.872199    3.744055
     16          6           0        0.075588   -2.762296    3.058954
     17          6           0       -0.128401   -2.068236    1.875587
     18          7           0        1.233414   -2.188091    3.611203
     19          6           0        1.675301   -1.190053    2.776835
     20          7           0        0.870420   -1.091912    1.709509
     21          6           0        4.987113   -3.702375   -1.368298
     22          6           0        5.317554   -2.342713   -2.020501
     23          6           0        4.303656   -1.285146   -1.676063
     24          6           0        3.350696   -1.208186   -0.670280
     25          7           0        4.148344   -0.094560   -2.403061
     26          6           0        3.128971    0.639033   -1.837710
     27          7           0        2.624562   -0.013745   -0.784042
     28          1           0       -4.715091   -2.752594   -4.172644
     29          1           0       -4.097088   -2.975282   -2.523217
     30          1           0       -3.143195   -3.522287   -3.919270
     31          1           0       -3.862676   -0.571173   -3.298453
     32          1           0       -2.902805   -1.101203   -4.672523
     33          1           0       -2.183999    0.478032   -1.329863
     34          1           0       -0.706937   -2.800354   -3.555115
     35          1           0        1.118375   -2.111633   -1.889734
     36          1           0       -4.026307   -1.154310    0.075356
     37          1           0       -5.186743   -0.841853   -1.236980
     38          1           0       -5.517506   -2.113506   -0.041142
     39          1           0       -6.899013   -0.085606    0.479700
     40          1           0       -5.720028   -0.370654    1.769926
     41          1           0       -5.388191    1.707653   -0.481007
     42          1           0       -5.850006    2.035554    1.203182
     43          1           0       -2.674400   -3.387142    2.983147
     44          1           0       -2.502401   -5.050710    3.574467
     45          1           0       -1.807776   -4.596469    2.008662
     46          1           0       -0.904687   -3.569891    4.777611
     47          1           0       -0.037120   -4.764595    3.814360
     48          1           0       -0.924796   -2.180255    1.159076
     49          1           0        1.654754   -2.450707    4.493173
     50          1           0        2.522191   -0.553940    2.974536
     51          1           0        4.972471   -3.624888   -0.274356
     52          1           0        4.010653   -4.075622   -1.699911
     53          1           0        5.744506   -4.447099   -1.637126
     54          1           0        5.366929   -2.465217   -3.112618
     55          1           0        6.319618   -2.020917   -1.699807
     56          1           0        3.133616   -1.920371    0.108513
     57          1           0        4.688264    0.173222   -3.216302
     58          1           0        2.772031    1.586605   -2.207675
     59          8           0       -0.838103    1.284266    1.122313
     60          1           0       -1.275069    0.945041    1.935350
     61          1           0       -1.696161    1.661392    0.570740
     62          6           0        2.761521    2.724802    1.612090
     63          8           0        2.154669    1.611066    1.631719
     64          7           0        2.134258    3.885836    1.263238
     65          6           0        0.692568    3.974973    1.001760
     66          6           0        0.289974    3.458273   -0.386687
     67          8           0        0.810373    2.384495   -0.843649
     68          7           0       -0.678119    4.139297   -1.028649
     69          1           0        0.155816    3.321007    1.701810
     70          1           0        0.370526    5.009044    1.160137
     71          1           0        2.681785    4.737257    1.224308
     72          1           0       -1.083860    4.946607   -0.566436
     73          6           0       -1.383339    3.634241   -2.223366
     74          1           0       -1.559023    4.457817   -2.922687
     75          1           0       -0.761455    2.874924   -2.701239
     76          1           0       -2.331211    3.181175   -1.910014
     77          6           0        4.223852    2.824024    2.001538
     78          1           0        4.328143    2.586004    3.066757
     79          1           0        4.795773    2.078909    1.439618
     80          1           0        4.651307    3.815855    1.823693
     81         12           0        0.817606    0.533714    0.280851
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0973961      0.0737350      0.0668500
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.4229899229 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32544 LenP2D=  116678.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000775   -0.000435   -0.000204 Ang=   0.10 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30345975     A.U. after    9 cycles
            NFock=  9  Conv=0.89D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32544 LenP2D=  116678.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000007509   -0.000033509   -0.000005639
      3        6          -0.000049056   -0.000001634   -0.000028379
      4        6          -0.000114784    0.000197337    0.000009827
      5        7           0.000161345   -0.000113630   -0.000002746
      6        6          -0.000081058    0.000209428   -0.000000281
      7        7           0.000068687   -0.000409251   -0.000015091
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000013958   -0.000090043    0.000022678
     10        6          -0.000030005    0.000062676   -0.000050193
     11        6           0.000116547    0.000211253    0.000220211
     12        8          -0.000066673    0.000023106   -0.000228368
     13        8          -0.000270713   -0.000147850    0.000134541
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000004848    0.000003309    0.000004546
     16        6          -0.000028323    0.000043825    0.000145957
     17        6          -0.000053182    0.000064194   -0.000112295
     18        7           0.000064972   -0.000126259    0.000048952
     19        6          -0.000008983    0.000199224   -0.000140123
     20        7           0.000068193   -0.000255637    0.000051485
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000029121   -0.000015300   -0.000009689
     23        6           0.000047423    0.000035749   -0.000251981
     24        6          -0.000006291    0.000121465    0.000092666
     25        7          -0.000108160   -0.000137025    0.000047382
     26        6           0.000161041    0.000124976    0.000128451
     27        7           0.000014544   -0.000268742    0.000003977
     28        1           0.000006067   -0.000001678   -0.000006024
     29        1          -0.000009620    0.000000781   -0.000001446
     30        1           0.000003204   -0.000002549   -0.000001122
     31        1           0.000016215    0.000009953   -0.000004643
     32        1          -0.000002643    0.000009084    0.000009841
     33        1           0.000075902   -0.000068610    0.000015271
     34        1           0.000026355    0.000002387   -0.000000873
     35        1          -0.000027196    0.000010059   -0.000027678
     36        1           0.000000651    0.000002599    0.000001284
     37        1          -0.000006608    0.000000828   -0.000003876
     38        1          -0.000000439    0.000007397    0.000000024
     39        1           0.000000138   -0.000004348   -0.000002946
     40        1          -0.000014845    0.000012818   -0.000003223
     41        1           0.000011854   -0.000029965   -0.000003889
     42        1          -0.000035133   -0.000028843    0.000010955
     43        1          -0.000000592   -0.000001552    0.000009180
     44        1          -0.000001139    0.000005383    0.000003210
     45        1          -0.000007479    0.000000492   -0.000005473
     46        1           0.000004328   -0.000002781   -0.000000838
     47        1          -0.000001723    0.000011369   -0.000007652
     48        1           0.000011288   -0.000014050   -0.000022052
     49        1          -0.000000062   -0.000026240   -0.000009198
     50        1          -0.000034456   -0.000025266    0.000036784
     51        1          -0.000002800    0.000006645    0.000000787
     52        1          -0.000001344   -0.000011305    0.000003530
     53        1          -0.000003656   -0.000001905   -0.000000245
     54        1          -0.000020650    0.000008262    0.000002863
     55        1           0.000003517    0.000011248    0.000026825
     56        1          -0.000017448   -0.000010218    0.000052921
     57        1          -0.000011133   -0.000018145    0.000012752
     58        1          -0.000020935    0.000012590   -0.000060931
     59        8           0.000021201    0.000113959    0.000217668
     60        1          -0.000039754   -0.000022587    0.000077594
     61        1           0.000486829   -0.000049741   -0.000321852
     62        6           0.000054597    0.000273447   -0.000242499
     63        8           0.000135760   -0.000346611    0.000259777
     64        7           0.000016785   -0.000081220   -0.000101505
     65        6          -0.000067515    0.000144932    0.000058973
     66        6           0.000037613    0.000064246    0.000190258
     67        8           0.000004259   -0.000138639   -0.000044392
     68        7          -0.000037543   -0.000082143    0.000052361
     69        1           0.000039180    0.000001191   -0.000046237
     70        1          -0.000004389   -0.000009043    0.000016373
     71        1          -0.000008981   -0.000001050    0.000036635
     72        1           0.000020245   -0.000066618    0.000008732
     73        6           0.000016614    0.000119032   -0.000090242
     74        1          -0.000075618   -0.000023204   -0.000026758
     75        1          -0.000027914    0.000006807   -0.000004467
     76        1           0.000008103    0.000003158    0.000069889
     77        6          -0.000011208    0.000040686    0.000032846
     78        1          -0.000018928   -0.000024360   -0.000024709
     79        1          -0.000004821   -0.000005751    0.000007381
     80        1           0.000027269   -0.000009785   -0.000020368
     81       12          -0.000435371    0.000552949   -0.000154228
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000552949 RMS     0.000102289

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000273900 RMS     0.000047615
 Search for a local minimum.
 Step number  11 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11
 DE= -1.77D-05 DEPred=-1.22D-05 R= 1.46D+00
 TightC=F SS=  1.41D+00  RLast= 4.03D-02 DXNew= 7.4114D-01 1.2100D-01
 Trust test= 1.46D+00 RLast= 4.03D-02 DXMaxT set to 4.41D-01
 ITU=  1  1  1  1  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00225   0.00230   0.00230   0.00230   0.00239
     Eigenvalues ---    0.00330   0.00389   0.00459   0.00507   0.00528
     Eigenvalues ---    0.00570   0.00693   0.00742   0.00777   0.00857
     Eigenvalues ---    0.00962   0.01126   0.01175   0.01278   0.01316
     Eigenvalues ---    0.01365   0.01375   0.01408   0.01441   0.01472
     Eigenvalues ---    0.01526   0.01588   0.01667   0.01816   0.01826
     Eigenvalues ---    0.01831   0.01870   0.01908   0.01937   0.02019
     Eigenvalues ---    0.02048   0.02108   0.02132   0.02190   0.02268
     Eigenvalues ---    0.02276   0.02289   0.02442   0.02706   0.02810
     Eigenvalues ---    0.02950   0.03153   0.03378   0.03592   0.03784
     Eigenvalues ---    0.03956   0.03972   0.04157   0.04332   0.04417
     Eigenvalues ---    0.04779   0.05264   0.05346   0.05364   0.05377
     Eigenvalues ---    0.05384   0.05394   0.05434   0.05447   0.05470
     Eigenvalues ---    0.05483   0.05510   0.05514   0.05532   0.05857
     Eigenvalues ---    0.06352   0.06621   0.06898   0.06930   0.07150
     Eigenvalues ---    0.07373   0.07478   0.07534   0.07670   0.08005
     Eigenvalues ---    0.08286   0.09080   0.09208   0.09317   0.09485
     Eigenvalues ---    0.09495   0.09624   0.10034   0.10485   0.10934
     Eigenvalues ---    0.11377   0.11879   0.12272   0.12606   0.12781
     Eigenvalues ---    0.12934   0.13000   0.13073   0.13928   0.14887
     Eigenvalues ---    0.15202   0.15750   0.15978   0.15985   0.15988
     Eigenvalues ---    0.15989   0.15993   0.15996   0.15997   0.15998
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16004
     Eigenvalues ---    0.16007   0.16011   0.16039   0.16112   0.16399
     Eigenvalues ---    0.16867   0.17648   0.18562   0.20636   0.21320
     Eigenvalues ---    0.21592   0.21826   0.22136   0.22243   0.22451
     Eigenvalues ---    0.22763   0.22826   0.23052   0.23388   0.23523
     Eigenvalues ---    0.23624   0.24226   0.24567   0.24615   0.24788
     Eigenvalues ---    0.25008   0.25031   0.25282   0.27208   0.27706
     Eigenvalues ---    0.27979   0.28099   0.28196   0.28269   0.29455
     Eigenvalues ---    0.29925   0.30596   0.31424   0.31580   0.31702
     Eigenvalues ---    0.32330   0.33595   0.33626   0.33641   0.33683
     Eigenvalues ---    0.33692   0.33757   0.33761   0.33775   0.33803
     Eigenvalues ---    0.33860   0.33968   0.33972   0.33981   0.34024
     Eigenvalues ---    0.34043   0.34057   0.34076   0.34093   0.34101
     Eigenvalues ---    0.34124   0.34164   0.34173   0.34174   0.34198
     Eigenvalues ---    0.34227   0.34244   0.34260   0.34284   0.34307
     Eigenvalues ---    0.34603   0.34994   0.35391   0.35987   0.36291
     Eigenvalues ---    0.36309   0.36324   0.36353   0.36409   0.38980
     Eigenvalues ---    0.39466   0.39840   0.42388   0.42543   0.42685
     Eigenvalues ---    0.45064   0.45170   0.45235   0.45497   0.45592
     Eigenvalues ---    0.45604   0.45621   0.45700   0.48735   0.48812
     Eigenvalues ---    0.48900   0.49118   0.49413   0.54645   0.54948
     Eigenvalues ---    0.55265   0.55665   0.55918   0.71222   0.71614
     Eigenvalues ---    0.750871000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-3.29934728D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.31491   -0.05436   -0.50050    0.11989    0.12006
 Iteration  1 RMS(Cart)=  0.00607219 RMS(Int)=  0.00001081
 Iteration  2 RMS(Cart)=  0.00001834 RMS(Int)=  0.00000529
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000529
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00001   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00000   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00002   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387  -0.00002   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00001   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722   0.00001   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478   0.00000   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00001   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729   0.00001   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00001   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00001   0.00000   0.00000   0.00000   2.81231
    R1        2.93017   0.00000  -0.00007   0.00008   0.00001   2.93019
    R2        2.07172  -0.00001   0.00000  -0.00001  -0.00002   2.07170
    R3        2.07055   0.00000  -0.00001   0.00000  -0.00001   2.07055
    R4        2.07663   0.00000   0.00001  -0.00001   0.00001   2.07664
    R5        2.84264  -0.00002  -0.00004   0.00000  -0.00003   2.84261
    R6        2.06982  -0.00002   0.00003  -0.00001   0.00001   2.06983
    R7        2.08002   0.00001  -0.00001   0.00001   0.00000   2.08002
    R8        2.62108  -0.00006  -0.00009  -0.00008  -0.00017   2.62091
    R9        2.65356   0.00006  -0.00008   0.00017   0.00009   2.65365
   R10        2.66174  -0.00003   0.00002  -0.00003  -0.00001   2.66173
   R11        2.04219   0.00001  -0.00001   0.00005   0.00004   2.04223
   R12        2.59648  -0.00011  -0.00006  -0.00025  -0.00031   2.59617
   R13        1.91147   0.00000   0.00000   0.00001   0.00001   1.91148
   R14        2.53490   0.00006   0.00016   0.00009   0.00025   2.53515
   R15        2.03610  -0.00002  -0.00002  -0.00005  -0.00007   2.03603
   R16        4.18971  -0.00018   0.00001  -0.00178  -0.00176   4.18795
   R17        2.91901   0.00000   0.00001  -0.00007  -0.00006   2.91894
   R18        2.07329   0.00000   0.00002   0.00002   0.00004   2.07333
   R19        2.07738   0.00000   0.00000   0.00004   0.00004   2.07741
   R20        2.07579   0.00001   0.00001   0.00003   0.00004   2.07583
   R21        2.92806  -0.00008   0.00001  -0.00028  -0.00027   2.92779
   R22        2.07747   0.00000  -0.00002   0.00000  -0.00002   2.07745
   R23        2.07290   0.00001   0.00000   0.00002   0.00002   2.07292
   R24        2.88516   0.00003   0.00002   0.00009   0.00011   2.88526
   R25        2.07128   0.00001   0.00003   0.00003   0.00005   2.07133
   R26        2.07706   0.00003   0.00001   0.00006   0.00008   2.07713
   R27        2.41223   0.00016  -0.00003   0.00016   0.00013   2.41236
   R28        2.52302   0.00002   0.00008   0.00001   0.00008   2.52310
   R29        4.06379   0.00004   0.00018   0.00113   0.00132   4.06510
   R30        2.63109   0.00025   0.00160   0.00281   0.00440   2.63549
   R31        2.91591   0.00001   0.00000  -0.00003  -0.00002   2.91589
   R32        2.07173   0.00000   0.00001  -0.00001   0.00000   2.07173
   R33        2.07047   0.00000  -0.00001   0.00001  -0.00001   2.07046
   R34        2.07350  -0.00001  -0.00001  -0.00002  -0.00002   2.07348
   R35        2.84659   0.00001  -0.00013   0.00003  -0.00009   2.84650
   R36        2.07958   0.00000   0.00000  -0.00001   0.00000   2.07958
   R37        2.08041   0.00001   0.00000   0.00001   0.00002   2.08043
   R38        2.62099  -0.00009  -0.00011  -0.00019  -0.00030   2.62070
   R39        2.65589   0.00007  -0.00009   0.00015   0.00005   2.65594
   R40        2.65803   0.00006   0.00007   0.00020   0.00027   2.65830
   R41        2.03546  -0.00002  -0.00001  -0.00006  -0.00007   2.03538
   R42        2.59623  -0.00012  -0.00010  -0.00031  -0.00041   2.59583
   R43        1.91261   0.00000   0.00002   0.00000   0.00001   1.91262
   R44        2.53298   0.00002   0.00014   0.00006   0.00019   2.53317
   R45        2.03613  -0.00002  -0.00002  -0.00007  -0.00008   2.03605
   R46        4.09095  -0.00010  -0.00312  -0.00154  -0.00465   4.08630
   R47        2.91731   0.00000  -0.00011   0.00002  -0.00010   2.91722
   R48        2.07261   0.00000   0.00001   0.00000   0.00001   2.07262
   R49        2.07247   0.00000   0.00001   0.00000   0.00001   2.07247
   R50        2.07054   0.00000  -0.00001  -0.00002  -0.00003   2.07052
   R51        2.84407  -0.00001  -0.00006   0.00001  -0.00005   2.84402
   R52        2.07884   0.00000   0.00004   0.00001   0.00005   2.07889
   R53        2.07915  -0.00001   0.00002  -0.00003  -0.00001   2.07915
   R54        2.62234  -0.00010  -0.00011  -0.00026  -0.00036   2.62197
   R55        2.65245   0.00013  -0.00003   0.00033   0.00029   2.65274
   R56        2.65027   0.00004   0.00009   0.00014   0.00024   2.65050
   R57        2.03604  -0.00004   0.00001  -0.00008  -0.00006   2.03598
   R58        2.60269  -0.00012  -0.00018  -0.00028  -0.00046   2.60222
   R59        1.91281   0.00001   0.00001   0.00001   0.00002   1.91283
   R60        2.52882   0.00001   0.00016   0.00004   0.00019   2.52901
   R61        2.03720  -0.00003  -0.00005  -0.00005  -0.00011   2.03709
   R62        4.09630   0.00002  -0.00406  -0.00030  -0.00436   4.09194
   R63        1.85832   0.00001   0.00006  -0.00003   0.00004   1.85836
   R64        2.05513  -0.00027  -0.00060  -0.00119  -0.00179   2.05334
   R65        3.78548  -0.00021  -0.00004  -0.00247  -0.00251   3.78297
   R66        2.39710  -0.00021   0.00006  -0.00026  -0.00021   2.39688
   R67        2.57943   0.00009  -0.00020   0.00020  -0.00001   2.57942
   R68        2.86587  -0.00001   0.00017  -0.00006   0.00011   2.86597
   R69        4.12864   0.00008   0.00279  -0.00197   0.00082   4.12945
   R70        2.77397   0.00010   0.00024   0.00016   0.00040   2.77437
   R71        1.91434   0.00000  -0.00002   0.00001  -0.00001   1.91433
   R72        2.90111   0.00007   0.00002   0.00005   0.00007   2.90118
   R73        2.07513   0.00001  -0.00005   0.00009   0.00003   2.07516
   R74        2.06845   0.00001  -0.00008   0.00005  -0.00004   2.06842
   R75        2.41459  -0.00014   0.00010  -0.00023  -0.00012   2.41446
   R76        2.54455   0.00009   0.00027   0.00020   0.00047   2.54502
   R77        4.09244   0.00004   0.00647  -0.00071   0.00577   4.09821
   R78        1.91788   0.00004   0.00000   0.00012   0.00012   1.91800
   R79        2.79000   0.00003   0.00007   0.00002   0.00009   2.79008
   R80        2.06853   0.00001  -0.00006   0.00009   0.00003   2.06856
   R81        2.06289  -0.00001   0.00001  -0.00005  -0.00004   2.06285
   R82        2.07175  -0.00003  -0.00005  -0.00005  -0.00010   2.07165
   R83        2.07201   0.00002   0.00000   0.00005   0.00005   2.07206
   R84        2.06840   0.00000   0.00000  -0.00002  -0.00001   2.06839
   R85        2.06843   0.00002   0.00001   0.00006   0.00007   2.06850
    A1        1.92385   0.00000   0.00005   0.00003   0.00009   1.92394
    A2        1.93550   0.00001  -0.00002   0.00003   0.00001   1.93551
    A3        1.95308  -0.00001   0.00001  -0.00006  -0.00006   1.95302
    A4        1.88816   0.00000  -0.00001  -0.00002  -0.00003   1.88813
    A5        1.87338   0.00000  -0.00005   0.00000  -0.00004   1.87334
    A6        1.88749   0.00000   0.00001   0.00002   0.00003   1.88753
    A7        1.99015  -0.00001  -0.00030   0.00014  -0.00016   1.98999
    A8        1.90901  -0.00001   0.00004   0.00007   0.00011   1.90912
    A9        1.90510   0.00001   0.00006  -0.00016  -0.00010   1.90500
   A10        1.87971  -0.00001   0.00002  -0.00004  -0.00003   1.87968
   A11        1.91872   0.00001   0.00018  -0.00004   0.00015   1.91887
   A12        1.85632   0.00000   0.00002   0.00003   0.00005   1.85636
   A13        2.30517  -0.00004  -0.00011  -0.00007  -0.00018   2.30500
   A14        2.14731   0.00006   0.00011   0.00016   0.00027   2.14758
   A15        1.83067  -0.00002   0.00001  -0.00010  -0.00010   1.83058
   A16        1.92000   0.00002   0.00011   0.00003   0.00014   1.92014
   A17        2.23908   0.00005  -0.00021   0.00052   0.00031   2.23938
   A18        2.12394  -0.00007   0.00012  -0.00057  -0.00045   2.12349
   A19        1.89479   0.00002  -0.00002   0.00012   0.00010   1.89489
   A20        2.19223   0.00001   0.00001   0.00009   0.00010   2.19234
   A21        2.19607  -0.00003   0.00001  -0.00024  -0.00023   2.19583
   A22        1.92710  -0.00001   0.00008  -0.00007   0.00001   1.92711
   A23        2.15899   0.00001  -0.00011   0.00011   0.00000   2.15899
   A24        2.19709   0.00000   0.00003  -0.00004  -0.00001   2.19708
   A25        1.85221  -0.00001  -0.00018   0.00003  -0.00015   1.85206
   A26        2.20757   0.00008   0.00073   0.00034   0.00107   2.20864
   A27        2.22223  -0.00006  -0.00053  -0.00038  -0.00090   2.22133
   A28        1.93574   0.00001   0.00002   0.00006   0.00008   1.93582
   A29        1.93489  -0.00001   0.00000  -0.00004  -0.00004   1.93485
   A30        1.93378   0.00000   0.00006   0.00002   0.00008   1.93386
   A31        1.88883   0.00000  -0.00005  -0.00005  -0.00009   1.88874
   A32        1.88589   0.00000   0.00000  -0.00001  -0.00001   1.88587
   A33        1.88285   0.00000  -0.00003   0.00001  -0.00002   1.88282
   A34        1.97102  -0.00001   0.00000   0.00000  -0.00001   1.97100
   A35        1.91323   0.00001  -0.00007   0.00009   0.00003   1.91326
   A36        1.91070  -0.00001   0.00004  -0.00008  -0.00003   1.91067
   A37        1.90158   0.00000   0.00003   0.00005   0.00008   1.90166
   A38        1.88906   0.00002  -0.00003   0.00004   0.00002   1.88908
   A39        1.87574  -0.00001   0.00003  -0.00011  -0.00009   1.87565
   A40        1.93709   0.00005   0.00016   0.00043   0.00059   1.93768
   A41        1.94020   0.00001   0.00010   0.00015   0.00024   1.94044
   A42        1.90311  -0.00002   0.00006  -0.00014  -0.00008   1.90303
   A43        1.90472  -0.00004  -0.00008  -0.00025  -0.00033   1.90439
   A44        1.89100   0.00001  -0.00006   0.00001  -0.00005   1.89096
   A45        1.88638  -0.00001  -0.00019  -0.00022  -0.00042   1.88596
   A46        2.10060   0.00003   0.00011  -0.00007   0.00005   2.10064
   A47        2.04449  -0.00009   0.00002  -0.00027  -0.00026   2.04424
   A48        2.13715   0.00006  -0.00009   0.00042   0.00033   2.13748
   A49        1.82191  -0.00011   0.00039  -0.00043  -0.00004   1.82187
   A50        1.82497  -0.00003  -0.00071   0.00005  -0.00066   1.82431
   A51        1.93880   0.00000  -0.00002  -0.00002  -0.00003   1.93877
   A52        1.92250   0.00000  -0.00007   0.00006  -0.00001   1.92249
   A53        1.94182   0.00001   0.00002   0.00002   0.00004   1.94186
   A54        1.88583   0.00000   0.00001   0.00003   0.00003   1.88586
   A55        1.89100  -0.00001   0.00004  -0.00003   0.00000   1.89101
   A56        1.88198  -0.00001   0.00002  -0.00006  -0.00003   1.88194
   A57        1.97715   0.00000  -0.00025  -0.00007  -0.00031   1.97684
   A58        1.90124   0.00000   0.00004  -0.00001   0.00002   1.90125
   A59        1.90697   0.00000   0.00011  -0.00001   0.00010   1.90707
   A60        1.90478  -0.00001   0.00005  -0.00006  -0.00001   1.90477
   A61        1.91252   0.00001   0.00000   0.00020   0.00019   1.91271
   A62        1.85733   0.00000   0.00007  -0.00004   0.00003   1.85736
   A63        2.32291   0.00000  -0.00029  -0.00004  -0.00032   2.32259
   A64        2.13464   0.00001   0.00024   0.00009   0.00032   2.13496
   A65        1.82551  -0.00001   0.00004  -0.00006  -0.00002   1.82549
   A66        1.92160   0.00002   0.00003   0.00009   0.00012   1.92171
   A67        2.24498  -0.00001  -0.00007   0.00000  -0.00006   2.24492
   A68        2.11611  -0.00001   0.00003  -0.00008  -0.00005   2.11606
   A69        1.89983   0.00001   0.00001   0.00004   0.00005   1.89989
   A70        2.18874   0.00001   0.00009   0.00011   0.00020   2.18894
   A71        2.19422  -0.00002  -0.00010  -0.00014  -0.00025   2.19398
   A72        1.92159   0.00003   0.00003   0.00012   0.00015   1.92174
   A73        2.17760   0.00004  -0.00006   0.00023   0.00017   2.17777
   A74        2.18322  -0.00007   0.00005  -0.00036  -0.00031   2.18291
   A75        1.85622  -0.00005  -0.00011  -0.00018  -0.00029   1.85593
   A76        2.19177  -0.00001  -0.00048  -0.00021  -0.00068   2.19109
   A77        2.20822   0.00006   0.00043   0.00046   0.00088   2.20910
   A78        1.94122   0.00001   0.00003   0.00012   0.00016   1.94138
   A79        1.94183  -0.00002  -0.00003  -0.00022  -0.00026   1.94157
   A80        1.92518   0.00000  -0.00002   0.00007   0.00005   1.92523
   A81        1.88993   0.00000   0.00002   0.00002   0.00004   1.88997
   A82        1.87755   0.00000   0.00005   0.00003   0.00008   1.87763
   A83        1.88594   0.00001  -0.00004  -0.00002  -0.00006   1.88588
   A84        1.95844  -0.00006   0.00000  -0.00026  -0.00025   1.95818
   A85        1.90810   0.00001  -0.00008  -0.00022  -0.00030   1.90780
   A86        1.90647   0.00002   0.00015   0.00021   0.00036   1.90683
   A87        1.91314   0.00001  -0.00006  -0.00023  -0.00029   1.91285
   A88        1.91913   0.00004  -0.00006   0.00047   0.00041   1.91954
   A89        1.85569  -0.00001   0.00005   0.00004   0.00009   1.85578
   A90        2.30162  -0.00001   0.00013  -0.00008   0.00005   2.30167
   A91        2.15562   0.00001  -0.00011   0.00010  -0.00002   2.15560
   A92        1.82593   0.00000  -0.00002  -0.00003  -0.00005   1.82588
   A93        1.92197   0.00000   0.00008   0.00009   0.00017   1.92214
   A94        2.24670   0.00000  -0.00014  -0.00007  -0.00021   2.24649
   A95        2.11446   0.00000   0.00006  -0.00001   0.00006   2.11452
   A96        1.89767  -0.00002   0.00005  -0.00005   0.00000   1.89768
   A97        2.19138   0.00003   0.00006   0.00019   0.00025   2.19162
   A98        2.19404  -0.00001  -0.00010  -0.00014  -0.00024   2.19380
   A99        1.92023   0.00004   0.00006   0.00013   0.00018   1.92041
   A100       2.18018   0.00004   0.00007   0.00031   0.00038   2.18057
   A101       2.18240  -0.00008  -0.00013  -0.00043  -0.00056   2.18185
   A102       1.85893  -0.00002  -0.00017  -0.00012  -0.00028   1.85865
   A103       2.22288  -0.00007   0.00017  -0.00033  -0.00015   2.22273
   A104       2.18685   0.00009  -0.00021   0.00040   0.00018   2.18703
   A105       1.76028  -0.00001   0.00020   0.00026   0.00048   1.76076
   A106       2.19607  -0.00001  -0.00015   0.00043   0.00029   2.19636
   A107       2.17611   0.00004  -0.00045   0.00016  -0.00027   2.17583
   A108       2.08740   0.00006  -0.00060   0.00018  -0.00043   2.08697
   A109       2.13049  -0.00016   0.00014  -0.00052  -0.00037   2.13012
   A110       2.11154   0.00005  -0.00022   0.00012  -0.00011   2.11143
   A111       2.04103   0.00011   0.00009   0.00039   0.00048   2.04150
   A112       2.36909   0.00025   0.00132   0.00243   0.00376   2.37285
   A113       2.15137  -0.00008   0.00020  -0.00015   0.00007   2.15145
   A114       2.06729   0.00006  -0.00027   0.00030   0.00002   2.06731
   A115       2.06343   0.00002  -0.00001  -0.00008  -0.00010   2.06333
   A116       1.98037   0.00021   0.00059   0.00058   0.00119   1.98156
   A117       1.90746  -0.00011  -0.00028  -0.00053  -0.00080   1.90666
   A118       1.89711  -0.00004   0.00000  -0.00033  -0.00034   1.89677
   A119       1.82135  -0.00001  -0.00014   0.00048   0.00033   1.82169
   A120       1.95160  -0.00008  -0.00020  -0.00024  -0.00044   1.95116
   A121       1.90346   0.00003   0.00000   0.00003   0.00004   1.90350
   A122       2.09380  -0.00007   0.00019  -0.00064  -0.00042   2.09338
   A123       2.03700   0.00004   0.00015   0.00005   0.00019   2.03719
   A124       2.14999   0.00003  -0.00033   0.00047   0.00011   2.15010
   A125       2.13395  -0.00007  -0.00026   0.00036   0.00011   2.13406
   A126       2.06306   0.00004  -0.00014   0.00012  -0.00003   2.06303
   A127       2.16060  -0.00008  -0.00022  -0.00024  -0.00047   2.16013
   A128       2.03721   0.00003  -0.00019  -0.00004  -0.00023   2.03698
   A129       1.91374  -0.00001  -0.00022  -0.00010  -0.00032   1.91342
   A130       1.89660   0.00002   0.00027   0.00016   0.00043   1.89703
   A131       1.89976   0.00008   0.00040  -0.00004   0.00036   1.90012
   A132       1.91251   0.00002  -0.00007   0.00025   0.00018   1.91269
   A133       1.93346  -0.00007  -0.00050  -0.00026  -0.00076   1.93270
   A134       1.90732  -0.00005   0.00014  -0.00001   0.00013   1.90745
   A135       1.90392  -0.00004  -0.00014  -0.00034  -0.00048   1.90344
   A136       1.90441   0.00000   0.00025   0.00003   0.00029   1.90470
   A137       1.97591   0.00004   0.00003   0.00027   0.00030   1.97621
   A138       1.87683   0.00003  -0.00009   0.00024   0.00015   1.87697
   A139       1.89379  -0.00002  -0.00002  -0.00026  -0.00028   1.89352
   A140       1.90645  -0.00001  -0.00005   0.00005   0.00001   1.90646
   A141       1.66378   0.00007   0.00052   0.00074   0.00127   1.66505
   A142       1.51301   0.00005  -0.00007   0.00078   0.00071   1.51372
   A143       1.64435   0.00001   0.00033  -0.00031   0.00002   1.64437
   A144       1.64000  -0.00007  -0.00056  -0.00110  -0.00167   1.63833
   A145       1.68526   0.00007   0.00141   0.00044   0.00187   1.68713
   A146       1.59510  -0.00002  -0.00012   0.00006  -0.00004   1.59506
   A147       1.51809   0.00003   0.00039   0.00075   0.00113   1.51922
   A148       1.48885  -0.00007   0.00011  -0.00023  -0.00013   1.48871
   A149       1.53432  -0.00005  -0.00063  -0.00079  -0.00140   1.53292
   A150       1.63218  -0.00001  -0.00052  -0.00047  -0.00099   1.63119
   A151       1.46575  -0.00002  -0.00077   0.00020  -0.00057   1.46519
   A152       1.47231  -0.00001  -0.00025  -0.00048  -0.00072   1.47160
   A153       3.15235  -0.00008  -0.00119  -0.00229  -0.00347   3.14888
   A154       3.18187   0.00009   0.00091   0.00149   0.00239   3.18427
   A155       3.30379  -0.00001  -0.00004  -0.00036  -0.00040   3.30338
   A156       3.15737   0.00007   0.00026   0.00047   0.00073   3.15810
   A157       3.37694   0.00000  -0.00023   0.00152   0.00128   3.37822
   A158       3.00522   0.00000   0.00017   0.00074   0.00091   3.00613
   A159       3.07250  -0.00003  -0.00081   0.00019  -0.00062   3.07188
   A160       3.28267   0.00007   0.00137   0.00056   0.00194   3.28461
    D1        3.11339  -0.00001  -0.00018   0.00055   0.00037   3.11375
    D2        1.00781   0.00001  -0.00003   0.00046   0.00043   1.00825
    D3       -1.01662   0.00000  -0.00011   0.00048   0.00037  -1.01625
    D4        1.02283  -0.00001  -0.00019   0.00053   0.00034   1.02317
    D5       -1.08275   0.00001  -0.00004   0.00045   0.00041  -1.08234
    D6       -3.10718   0.00001  -0.00012   0.00047   0.00034  -3.10684
    D7       -1.08640  -0.00001  -0.00019   0.00053   0.00033  -1.08607
    D8        3.09121   0.00001  -0.00004   0.00044   0.00040   3.09161
    D9        1.06677   0.00000  -0.00013   0.00046   0.00034   1.06711
   D10       -2.14705   0.00002   0.00086  -0.00171  -0.00085  -2.14790
   D11        1.00440   0.00003  -0.00068   0.00012  -0.00056   1.00384
   D12       -0.02519   0.00000   0.00073  -0.00156  -0.00084  -0.02603
   D13        3.12626   0.00001  -0.00081   0.00027  -0.00055   3.12572
   D14        1.99036   0.00001   0.00086  -0.00158  -0.00072   1.98964
   D15       -1.14137   0.00002  -0.00068   0.00025  -0.00043  -1.14180
   D16       -3.12966   0.00001  -0.00024  -0.00092  -0.00115  -3.13081
   D17        0.03132  -0.00004  -0.00120   0.00041  -0.00078   0.03053
   D18        0.00338   0.00000   0.00110  -0.00250  -0.00140   0.00198
   D19       -3.11883  -0.00005   0.00014  -0.00118  -0.00103  -3.11986
   D20        3.13114   0.00002   0.00060   0.00128   0.00188   3.13302
   D21       -0.02468  -0.00001   0.00038  -0.00047  -0.00009  -0.02477
   D22       -0.00288   0.00003  -0.00058   0.00268   0.00210  -0.00078
   D23        3.12449   0.00000  -0.00080   0.00093   0.00013   3.12462
   D24       -0.00264  -0.00003  -0.00122   0.00139   0.00018  -0.00246
   D25        3.08980   0.00000  -0.00063   0.00110   0.00047   3.09028
   D26        3.12108   0.00001  -0.00034   0.00018  -0.00015   3.12093
   D27       -0.06967   0.00004   0.00025  -0.00011   0.00014  -0.06953
   D28        0.00136  -0.00005  -0.00016  -0.00194  -0.00211  -0.00075
   D29       -3.13656  -0.00003   0.00015  -0.00129  -0.00114  -3.13771
   D30       -3.12597  -0.00002   0.00005  -0.00020  -0.00014  -3.12611
   D31        0.01929   0.00000   0.00037   0.00046   0.00082   0.02012
   D32        0.00075   0.00005   0.00083   0.00035   0.00119   0.00193
   D33       -3.09114   0.00002   0.00020   0.00062   0.00081  -3.09033
   D34        3.13857   0.00003   0.00051  -0.00032   0.00019   3.13877
   D35        0.04668   0.00000  -0.00013  -0.00005  -0.00018   0.04650
   D36        2.01098  -0.00001   0.00389   0.00143   0.00532   2.01630
   D37       -2.59168   0.00006   0.00529   0.00190   0.00720  -2.58448
   D38        0.40883   0.00000   0.00392   0.00135   0.00526   0.41409
   D39       -1.06152   0.00002   0.00470   0.00124   0.00594  -1.05558
   D40       -1.19000   0.00002   0.00461   0.00110   0.00571  -1.18429
   D41        0.49052   0.00010   0.00602   0.00157   0.00759   0.49811
   D42       -2.79215   0.00003   0.00464   0.00101   0.00565  -2.78650
   D43        2.02068   0.00005   0.00542   0.00090   0.00633   2.02702
   D44        1.06127   0.00000  -0.00064  -0.00017  -0.00081   1.06047
   D45       -3.09816   0.00000  -0.00065  -0.00004  -0.00069  -3.09885
   D46       -1.04470  -0.00001  -0.00064  -0.00016  -0.00080  -1.04549
   D47       -1.03754   0.00000  -0.00059  -0.00012  -0.00072  -1.03825
   D48        1.08621   0.00000  -0.00060   0.00001  -0.00060   1.08561
   D49        3.13968  -0.00001  -0.00059  -0.00012  -0.00071   3.13897
   D50       -3.12753   0.00000  -0.00059  -0.00013  -0.00072  -3.12825
   D51       -1.00379   0.00000  -0.00060   0.00000  -0.00060  -1.00438
   D52        1.04968   0.00000  -0.00058  -0.00013  -0.00071   1.04897
   D53       -1.07148   0.00002  -0.00115   0.00243   0.00128  -1.07020
   D54        1.05198   0.00001  -0.00107   0.00250   0.00144   1.05341
   D55        3.12993  -0.00001  -0.00121   0.00223   0.00102   3.13096
   D56        3.08140   0.00002  -0.00108   0.00227   0.00119   3.08259
   D57       -1.07833   0.00000  -0.00100   0.00235   0.00135  -1.07698
   D58        0.99963  -0.00002  -0.00115   0.00208   0.00094   1.00056
   D59        1.04678   0.00002  -0.00112   0.00236   0.00124   1.04802
   D60       -3.11295   0.00000  -0.00103   0.00244   0.00140  -3.11155
   D61       -1.03499  -0.00001  -0.00118   0.00217   0.00099  -1.03400
   D62       -0.89273  -0.00004  -0.00008   0.00251   0.00243  -0.89030
   D63        2.20323   0.00004   0.00094   0.00446   0.00540   2.20863
   D64       -3.03682  -0.00006  -0.00026   0.00222   0.00196  -3.03486
   D65        0.05914   0.00002   0.00077   0.00417   0.00493   0.06407
   D66        1.19628  -0.00003   0.00005   0.00261   0.00266   1.19894
   D67       -1.99094   0.00005   0.00107   0.00456   0.00564  -1.98531
   D68        2.93435   0.00004  -0.00155   0.00048  -0.00107   2.93329
   D69       -0.15911  -0.00004  -0.00263  -0.00156  -0.00419  -0.16330
   D70       -2.94843  -0.00007   0.00022  -0.00099  -0.00077  -2.94920
   D71        0.14650   0.00001   0.00127   0.00099   0.00227   0.14876
   D72        0.03424   0.00000   0.00341  -0.00018   0.00324   0.03748
   D73       -0.11978  -0.00003   0.00074  -0.00159  -0.00084  -0.12062
   D74        2.39789  -0.00005  -0.00002  -0.00125  -0.00126   2.39663
   D75       -1.04629   0.00001   0.00005   0.00039   0.00044  -1.04585
   D76        1.07708   0.00000  -0.00003   0.00026   0.00024   1.07731
   D77        3.09944   0.00000   0.00013   0.00020   0.00033   3.09977
   D78       -3.13518   0.00000   0.00010   0.00033   0.00043  -3.13476
   D79       -1.01181   0.00000   0.00002   0.00020   0.00022  -1.01159
   D80        1.01055  -0.00001   0.00018   0.00014   0.00032   1.01087
   D81        1.06199   0.00001   0.00010   0.00035   0.00045   1.06244
   D82       -3.09783   0.00000   0.00002   0.00022   0.00025  -3.09758
   D83       -1.07546   0.00000   0.00019   0.00016   0.00034  -1.07512
   D84       -0.08508   0.00001   0.00022   0.00061   0.00082  -0.08426
   D85        3.03666  -0.00002  -0.00003  -0.00073  -0.00076   3.03590
   D86       -2.20647   0.00001   0.00030   0.00071   0.00101  -2.20545
   D87        0.91527  -0.00001   0.00006  -0.00063  -0.00057   0.91471
   D88        2.04929   0.00001   0.00019   0.00068   0.00088   2.05016
   D89       -1.11216  -0.00001  -0.00005  -0.00065  -0.00070  -1.11286
   D90        3.11893   0.00000  -0.00035   0.00015  -0.00020   3.11873
   D91        0.01153  -0.00001  -0.00012  -0.00046  -0.00058   0.01095
   D92       -0.00532   0.00002  -0.00014   0.00132   0.00118  -0.00414
   D93       -3.11272   0.00001   0.00009   0.00071   0.00080  -3.11192
   D94       -3.11962   0.00000   0.00022  -0.00014   0.00008  -3.11954
   D95       -0.00689   0.00000   0.00039   0.00001   0.00040  -0.00649
   D96        0.00699  -0.00002   0.00003  -0.00115  -0.00112   0.00588
   D97        3.11972  -0.00002   0.00020  -0.00100  -0.00080   3.11893
   D98        0.00169  -0.00001   0.00020  -0.00101  -0.00081   0.00088
   D99       -2.90486  -0.00003   0.00082  -0.00136  -0.00054  -2.90540
   D100       3.11204   0.00000  -0.00001  -0.00046  -0.00046   3.11158
   D101       0.20549  -0.00002   0.00061  -0.00081  -0.00020   0.20529
   D102      -0.00632   0.00002   0.00010   0.00057   0.00066  -0.00566
   D103       3.09488   0.00000   0.00046   0.00039   0.00086   3.09574
   D104      -3.11894   0.00001  -0.00008   0.00041   0.00034  -3.11860
   D105      -0.01774   0.00000   0.00029   0.00024   0.00053  -0.01721
   D106       0.00285   0.00000  -0.00018   0.00026   0.00008   0.00293
   D107       2.90652   0.00000  -0.00097   0.00050  -0.00047   2.90605
   D108      -3.09819   0.00001  -0.00055   0.00042  -0.00013  -3.09832
   D109      -0.19452   0.00001  -0.00134   0.00066  -0.00068  -0.19520
   D110      -0.57729   0.00001   0.00191   0.00002   0.00193  -0.57536
   D111      -2.10040  -0.00006   0.00179  -0.00088   0.00090  -2.09950
   D112       1.06968   0.00003   0.00225  -0.00026   0.00199   1.07167
   D113       2.70068   0.00001   0.00173  -0.00072   0.00102   2.70170
   D114       2.84608   0.00001   0.00276  -0.00029   0.00247   2.84855
   D115       1.32297  -0.00006   0.00264  -0.00120   0.00144   1.32441
   D116      -1.79013   0.00002   0.00310  -0.00057   0.00252  -1.78761
   D117      -0.15913   0.00001   0.00258  -0.00103   0.00156  -0.15758
   D118      -1.05754  -0.00001  -0.00032  -0.00068  -0.00100  -1.05854
   D119       3.09926   0.00001  -0.00018  -0.00007  -0.00025   3.09900
   D120       1.07531   0.00001  -0.00028  -0.00011  -0.00039   1.07492
   D121       1.05105  -0.00002  -0.00030  -0.00072  -0.00102   1.05003
   D122      -1.07534   0.00001  -0.00016  -0.00011  -0.00028  -1.07561
   D123      -3.09928   0.00000  -0.00026  -0.00015  -0.00042  -3.09970
   D124      -3.13939  -0.00002  -0.00038  -0.00085  -0.00123  -3.14062
   D125       1.01741   0.00001  -0.00025  -0.00023  -0.00049   1.01693
   D126      -1.00653   0.00000  -0.00035  -0.00028  -0.00063  -1.00716
   D127       0.30930  -0.00002  -0.00384  -0.00379  -0.00764   0.30166
   D128      -2.82476   0.00002  -0.00334  -0.00061  -0.00395  -2.82870
   D129       2.43281  -0.00004  -0.00399  -0.00440  -0.00839   2.42442
   D130      -0.70125   0.00000  -0.00348  -0.00122  -0.00470  -0.70595
   D131      -1.81634  -0.00003  -0.00400  -0.00422  -0.00821  -1.82455
   D132       1.33279   0.00002  -0.00349  -0.00104  -0.00453   1.32826
   D133      -3.12552   0.00000   0.00063   0.00063   0.00126  -3.12426
   D134       0.00495   0.00001   0.00082   0.00139   0.00221   0.00716
   D135       0.00958  -0.00003   0.00019  -0.00211  -0.00192   0.00766
   D136       3.14005  -0.00003   0.00038  -0.00134  -0.00096   3.13908
   D137       3.12758  -0.00001  -0.00055  -0.00082  -0.00136   3.12621
   D138      -0.00009  -0.00001  -0.00057  -0.00129  -0.00186  -0.00194
   D139      -0.00822   0.00002  -0.00016   0.00163   0.00147  -0.00674
   D140      -3.13588   0.00002  -0.00017   0.00115   0.00098  -3.13490
   D141      -0.00744   0.00003  -0.00016   0.00183   0.00167  -0.00577
   D142       2.95799   0.00004  -0.00142   0.00158   0.00016   2.95815
   D143      -3.13889   0.00002  -0.00033   0.00113   0.00080  -3.13809
   D144      -0.17346   0.00003  -0.00159   0.00088  -0.00071  -0.17417
   D145       0.00396  -0.00001   0.00006  -0.00056  -0.00049   0.00347
   D146      -3.10943  -0.00001  -0.00001  -0.00101  -0.00102  -3.11045
   D147       3.13160   0.00000   0.00008  -0.00008   0.00000   3.13160
   D148       0.01821  -0.00001   0.00001  -0.00054  -0.00052   0.01768
   D149       0.00204  -0.00002   0.00006  -0.00076  -0.00070   0.00134
   D150      -2.96805   0.00000   0.00123  -0.00042   0.00081  -2.96724
   D151       3.11539   0.00000   0.00013  -0.00028  -0.00015   3.11523
   D152       0.14530   0.00001   0.00131   0.00005   0.00135   0.14666
   D153      -1.46525  -0.00003   0.00065   0.00210   0.00276  -1.46250
   D154       0.19262   0.00003   0.00111   0.00292   0.00403   0.19665
   D155       1.70073   0.00005   0.00138   0.00361   0.00498   1.70571
   D156      -3.10754   0.00004   0.00119   0.00319   0.00438  -3.10316
   D157       1.46898  -0.00004  -0.00081   0.00174   0.00093   1.46991
   D158       3.12686   0.00003  -0.00035   0.00256   0.00220   3.12906
   D159      -1.64823   0.00004  -0.00009   0.00325   0.00316  -1.64507
   D160      -0.17330   0.00003  -0.00028   0.00283   0.00255  -0.17075
   D161       0.08542   0.00006  -0.00141   0.00221   0.00079   0.08621
   D162      -2.50716   0.00002  -0.00073   0.00079   0.00009  -2.50707
   D163       1.74473   0.00003  -0.00196  -0.00128  -0.00325   1.74149
   D164       0.07887  -0.00004  -0.00249  -0.00202  -0.00451   0.07436
   D165      -1.44060  -0.00006  -0.00286  -0.00277  -0.00562  -1.44622
   D166      -2.90566  -0.00005  -0.00261  -0.00235  -0.00497  -2.91063
   D167      -0.72398   0.00000  -0.00130  -0.00308  -0.00439  -0.72837
   D168      -2.38984  -0.00007  -0.00183  -0.00382  -0.00566  -2.39550
   D169       2.37387  -0.00009  -0.00220  -0.00457  -0.00677   2.36711
   D170       0.90881  -0.00008  -0.00196  -0.00415  -0.00612   0.90270
   D171       0.82792  -0.00009  -0.00378  -0.00349  -0.00726   0.82066
   D172      -2.33142  -0.00007  -0.00342  -0.00403  -0.00744  -2.33886
   D173       0.10031   0.00002   0.00323  -0.00109   0.00215   0.10246
   D174      -3.09249   0.00003   0.00159   0.00049   0.00208  -3.09041
   D175      -3.02421   0.00000   0.00289  -0.00056   0.00233  -3.02188
   D176       0.06617   0.00002   0.00124   0.00101   0.00226   0.06843
   D177      -1.15338  -0.00002  -0.00017  -0.00054  -0.00072  -1.15410
   D178       0.89240  -0.00001  -0.00021  -0.00043  -0.00065   0.89175
   D179       3.01936   0.00000  -0.00007  -0.00016  -0.00022   3.01913
   D180       1.97134   0.00000   0.00017  -0.00107  -0.00090   1.97044
   D181      -2.26607   0.00000   0.00013  -0.00096  -0.00082  -2.26689
   D182      -0.13911   0.00002   0.00028  -0.00068  -0.00040  -0.13951
   D183       3.07878   0.00002   0.00213   0.00419   0.00632   3.08510
   D184       1.38861  -0.00006   0.00073   0.00381   0.00454   1.39315
   D185      -1.61247   0.00000   0.00208   0.00432   0.00640  -1.60607
   D186      -0.15353  -0.00002   0.00135   0.00454   0.00588  -0.14765
   D187      -1.36990   0.00000  -0.00228   0.00082  -0.00147  -1.37136
   D188       0.65462   0.00005  -0.00229   0.00142  -0.00086   0.65376
   D189       2.73030  -0.00001  -0.00245   0.00097  -0.00148   2.72881
   D190       1.82280  -0.00001  -0.00064  -0.00076  -0.00140   1.82140
   D191      -2.43587   0.00003  -0.00064  -0.00016  -0.00079  -2.43666
   D192      -0.36019  -0.00003  -0.00081  -0.00061  -0.00142  -0.36161
   D193       0.74114   0.00001   0.00047   0.00369   0.00418   0.74531
   D194      -2.47255  -0.00006   0.00062   0.00188   0.00251  -2.47004
   D195      -1.33356   0.00003   0.00059   0.00371   0.00431  -1.32925
   D196       1.73594  -0.00004   0.00073   0.00190   0.00264   1.73858
   D197       2.89456   0.00005   0.00077   0.00351   0.00429   2.89885
   D198      -0.31913  -0.00002   0.00092   0.00170   0.00262  -0.31651
   D199       0.91016   0.00003  -0.00153  -0.00278  -0.00430   0.90587
   D200      -2.15447   0.00011  -0.00171  -0.00082  -0.00252  -2.15699
   D201       0.00019   0.00008  -0.00110   0.00153   0.00043   0.00062
   D202      -2.90824   0.00013   0.00182   0.00236   0.00419  -2.90405
   D203       3.06715   0.00001  -0.00093  -0.00040  -0.00132   3.06583
   D204       0.15872   0.00005   0.00200   0.00044   0.00244   0.16116
   D205       2.11796  -0.00002   0.00126  -0.00195  -0.00070   2.11726
   D206      -2.65492   0.00003   0.00116  -0.00118  -0.00002  -2.65494
   D207       0.48035  -0.00004   0.00093  -0.00177  -0.00086   0.47949
   D208      -1.16292  -0.00003   0.00134  -0.00132   0.00000  -1.16291
   D209      -2.47163  -0.00007  -0.00443  -0.00534  -0.00976  -2.48139
   D210      -0.38160  -0.00003  -0.00449  -0.00499  -0.00948  -0.39108
   D211       1.69398  -0.00003  -0.00393  -0.00493  -0.00886   1.68512
   D212       0.89996  -0.00002  -0.00155  -0.00453  -0.00608   0.89388
   D213       2.98998   0.00001  -0.00160  -0.00419  -0.00579   2.98419
   D214      -1.21762   0.00001  -0.00105  -0.00413  -0.00518  -1.22279
         Item               Value     Threshold  Converged?
 Maximum Force            0.000274     0.000450     YES
 RMS     Force            0.000048     0.000300     YES
 Maximum Displacement     0.025086     0.001800     NO 
 RMS     Displacement     0.006075     0.001200     NO 
 Predicted change in Energy=-8.759307D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.813066   -2.730776   -3.548956
      2          6           0       -3.143909   -1.334003   -3.623643
      3          6           0       -1.913607   -1.198015   -2.768885
      4          6           0       -1.580575   -0.313781   -1.753606
      5          7           0       -0.794416   -2.036139   -2.898804
      6          6           0        0.154110   -1.644099   -1.985553
      7          7           0       -0.287912   -0.597828   -1.271643
      8          6           0       -5.092783   -1.110626   -0.169553
      9          6           0       -5.825145   -0.079081    0.716714
     10          6           0       -5.275200    1.359575    0.548720
     11          6           0       -3.804314    1.434135    0.951343
     12          8           0       -3.419195    0.970875    2.076819
     13          8           0       -2.954879    1.951911    0.060814
     14          6           0       -1.988991   -4.246881    3.032635
     15          6           0       -0.673426   -3.871844    3.746463
     16          6           0        0.079774   -2.761849    3.061225
     17          6           0       -0.124524   -2.068627    1.877606
     18          7           0        1.236144   -2.185327    3.614184
     19          6           0        1.677655   -1.187865    2.779281
     20          7           0        0.873566   -1.091425    1.711075
     21          6           0        4.988099   -3.698450   -1.373863
     22          6           0        5.314237   -2.339606   -2.029805
     23          6           0        4.301615   -1.282287   -1.680985
     24          6           0        3.349151   -1.208122   -0.674786
     25          7           0        4.144497   -0.090536   -2.405980
     26          6           0        3.125950    0.641607   -1.837860
     27          7           0        2.623040   -0.013150   -0.784573
     28          1           0       -4.715846   -2.752422   -4.170559
     29          1           0       -4.100887   -2.971694   -2.519566
     30          1           0       -3.146047   -3.524788   -3.912594
     31          1           0       -3.859646   -0.570286   -3.300913
     32          1           0       -2.899440   -1.106392   -4.672437
     33          1           0       -2.180209    0.481692   -1.334588
     34          1           0       -0.708906   -2.808396   -3.546463
     35          1           0        1.113942   -2.121615   -1.878157
     36          1           0       -4.026073   -1.156712    0.082963
     37          1           0       -5.183123   -0.847202   -1.233015
     38          1           0       -5.518505   -2.114058   -0.033349
     39          1           0       -6.897939   -0.081636    0.476602
     40          1           0       -5.723014   -0.364700    1.770884
     41          1           0       -5.382197    1.706159   -0.485625
     42          1           0       -5.846119    2.039559    1.196681
     43          1           0       -2.669123   -3.388496    2.982634
     44          1           0       -2.497048   -5.051422    3.575795
     45          1           0       -1.800773   -4.598396    2.010409
     46          1           0       -0.901526   -3.568853    4.779514
     47          1           0       -0.032008   -4.763726    3.818189
     48          1           0       -0.920512   -2.181917    1.160900
     49          1           0        1.657059   -2.446288    4.496856
     50          1           0        2.523817   -0.550787    2.976752
     51          1           0        4.980502   -3.619820   -0.279926
     52          1           0        4.009479   -4.071890   -1.698840
     53          1           0        5.743599   -4.443560   -1.646854
     54          1           0        5.356730   -2.463795   -3.122048
     55          1           0        6.318140   -2.016864   -1.715897
     56          1           0        3.132898   -1.922325    0.102340
     57          1           0        4.683040    0.179127   -3.219524
     58          1           0        2.768289    1.589970   -2.204920
     59          8           0       -0.834827    1.281429    1.124265
     60          1           0       -1.272831    0.941194    1.936345
     61          1           0       -1.690752    1.661970    0.573592
     62          6           0        2.758954    2.728521    1.613285
     63          8           0        2.156139    1.612665    1.629293
     64          7           0        2.128374    3.887432    1.263363
     65          6           0        0.686688    3.971763    0.999092
     66          6           0        0.286997    3.456147   -0.390637
     67          8           0        0.808069    2.382339   -0.846581
     68          7           0       -0.680745    4.136933   -1.033903
     69          1           0        0.151624    3.314986    1.697828
     70          1           0        0.360932    5.004486    1.158537
     71          1           0        2.673014    4.740749    1.225621
     72          1           0       -1.087890    4.943687   -0.571815
     73          6           0       -1.386415    3.629495   -2.227400
     74          1           0       -1.570213    4.453589   -2.924042
     75          1           0       -0.761211    2.875468   -2.709250
     76          1           0       -2.330420    3.169709   -1.912352
     77          6           0        4.219426    2.832462    2.008655
     78          1           0        4.319725    2.594227    3.074237
     79          1           0        4.796357    2.089669    1.448801
     80          1           0        4.644442    3.825862    1.833530
     81         12           0        0.818681    0.530476    0.281989
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0973695      0.0737651      0.0668926
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.8841162026 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32549 LenP2D=  116694.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000199   -0.000214   -0.000262 Ang=   0.04 deg.
 ExpMin= 4.04D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30346819     A.U. after    9 cycles
            NFock=  9  Conv=0.77D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32549 LenP2D=  116694.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000029506   -0.000014958    0.000037978
      3        6           0.000045428   -0.000102774    0.000108222
      4        6          -0.000094977    0.000124153   -0.000134098
      5        7          -0.000030338    0.000100367   -0.000085101
      6        6          -0.000004375   -0.000038858    0.000018923
      7        7           0.000039844   -0.000174374    0.000053899
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000032735   -0.000058919   -0.000015139
     10        6          -0.000039329    0.000097023    0.000003082
     11        6           0.000117312   -0.000132607    0.000117578
     12        8          -0.000018253    0.000118578   -0.000089965
     13        8          -0.000210685   -0.000013416    0.000007659
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000165    0.000003265   -0.000007999
     16        6          -0.000089015   -0.000036338   -0.000011305
     17        6           0.000036427    0.000050075    0.000041594
     18        7           0.000100076    0.000012043    0.000023292
     19        6          -0.000007620    0.000055604    0.000021264
     20        7           0.000002313   -0.000016231   -0.000181831
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000005794   -0.000015152    0.000011386
     23        6          -0.000061772    0.000069544    0.000051468
     24        6           0.000051594   -0.000030620   -0.000120953
     25        7           0.000063970   -0.000079442   -0.000007020
     26        6           0.000033869    0.000075488   -0.000061701
     27        7           0.000149552   -0.000045585    0.000286030
     28        1           0.000002010   -0.000009391   -0.000001785
     29        1          -0.000003084    0.000005790   -0.000001168
     30        1           0.000002549   -0.000004382   -0.000002592
     31        1           0.000008194    0.000011992   -0.000003155
     32        1          -0.000003641   -0.000000675    0.000008578
     33        1           0.000030362    0.000003526   -0.000028336
     34        1          -0.000005167    0.000010945   -0.000008709
     35        1           0.000003775   -0.000004919   -0.000009963
     36        1          -0.000007425   -0.000008153   -0.000013144
     37        1          -0.000008994    0.000003848   -0.000004117
     38        1           0.000002819   -0.000005516    0.000002916
     39        1          -0.000011458   -0.000005225   -0.000000375
     40        1          -0.000002987    0.000019994    0.000005535
     41        1           0.000004504   -0.000007066   -0.000002795
     42        1          -0.000000827   -0.000031980    0.000005398
     43        1          -0.000004886    0.000003490    0.000003699
     44        1          -0.000005515    0.000003172    0.000004391
     45        1          -0.000002616    0.000001593    0.000001644
     46        1           0.000004406    0.000003994   -0.000003191
     47        1          -0.000004972   -0.000002823   -0.000002041
     48        1           0.000001847   -0.000001201    0.000008319
     49        1          -0.000007308    0.000005336    0.000001839
     50        1          -0.000000388   -0.000038095    0.000013000
     51        1           0.000002499   -0.000000506    0.000004383
     52        1          -0.000002720    0.000001533    0.000001218
     53        1           0.000002646    0.000000907   -0.000003701
     54        1           0.000006219    0.000000318    0.000000469
     55        1          -0.000011693    0.000012944    0.000007294
     56        1           0.000002849   -0.000010387   -0.000002632
     57        1           0.000009296    0.000001076   -0.000010752
     58        1          -0.000022319   -0.000006891   -0.000015734
     59        8          -0.000193086    0.000012313    0.000025825
     60        1          -0.000057299   -0.000040871    0.000112894
     61        1           0.000315127    0.000093228   -0.000200287
     62        6           0.000016699    0.000273122   -0.000152066
     63        8           0.000082522   -0.000189906    0.000151324
     64        7           0.000015986   -0.000151190    0.000025318
     65        6           0.000045179   -0.000029027    0.000013675
     66        6          -0.000051962    0.000098149    0.000044973
     67        8           0.000007603   -0.000068544   -0.000014426
     68        7          -0.000022925    0.000031480   -0.000069394
     69        1          -0.000013835   -0.000015139    0.000034921
     70        1          -0.000002460   -0.000034523   -0.000015672
     71        1          -0.000005198   -0.000016018    0.000005689
     72        1           0.000058993   -0.000016709    0.000024004
     73        6           0.000045155    0.000003658    0.000022363
     74        1          -0.000020290   -0.000000297   -0.000010565
     75        1           0.000009342    0.000004525    0.000008350
     76        1           0.000000163   -0.000009931   -0.000028754
     77        6          -0.000022821   -0.000009239    0.000025495
     78        1           0.000000451   -0.000013457   -0.000011699
     79        1          -0.000014819   -0.000005185    0.000002828
     80        1          -0.000006208   -0.000000662   -0.000001740
     81       12          -0.000305427    0.000144320    0.000003767
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000315127 RMS     0.000065063

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000245479 RMS     0.000033264
 Search for a local minimum.
 Step number  12 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
 DE= -8.44D-06 DEPred=-8.76D-06 R= 9.64D-01
 TightC=F SS=  1.41D+00  RLast= 4.54D-02 DXNew= 7.4114D-01 1.3635D-01
 Trust test= 9.64D-01 RLast= 4.54D-02 DXMaxT set to 4.41D-01
 ITU=  1  1  1  1  1  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00213   0.00230   0.00230   0.00230   0.00234
     Eigenvalues ---    0.00331   0.00387   0.00446   0.00495   0.00528
     Eigenvalues ---    0.00560   0.00684   0.00752   0.00778   0.00853
     Eigenvalues ---    0.00986   0.01117   0.01171   0.01279   0.01314
     Eigenvalues ---    0.01364   0.01374   0.01411   0.01460   0.01505
     Eigenvalues ---    0.01536   0.01634   0.01706   0.01815   0.01816
     Eigenvalues ---    0.01829   0.01856   0.01920   0.01939   0.02000
     Eigenvalues ---    0.02064   0.02110   0.02139   0.02192   0.02265
     Eigenvalues ---    0.02276   0.02288   0.02463   0.02635   0.02835
     Eigenvalues ---    0.02944   0.03187   0.03381   0.03611   0.03771
     Eigenvalues ---    0.03963   0.03974   0.04170   0.04290   0.04419
     Eigenvalues ---    0.04786   0.05244   0.05346   0.05355   0.05378
     Eigenvalues ---    0.05386   0.05394   0.05421   0.05438   0.05448
     Eigenvalues ---    0.05472   0.05512   0.05514   0.05532   0.05870
     Eigenvalues ---    0.06314   0.06662   0.06899   0.06901   0.07081
     Eigenvalues ---    0.07439   0.07482   0.07523   0.07680   0.08033
     Eigenvalues ---    0.08289   0.09089   0.09180   0.09316   0.09481
     Eigenvalues ---    0.09493   0.09622   0.10035   0.10694   0.11037
     Eigenvalues ---    0.11422   0.11866   0.12266   0.12698   0.12794
     Eigenvalues ---    0.12920   0.13010   0.13243   0.13863   0.14700
     Eigenvalues ---    0.15182   0.15745   0.15971   0.15985   0.15987
     Eigenvalues ---    0.15989   0.15993   0.15993   0.15997   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16003   0.16005
     Eigenvalues ---    0.16011   0.16017   0.16032   0.16061   0.16353
     Eigenvalues ---    0.16898   0.17645   0.18926   0.20606   0.21313
     Eigenvalues ---    0.21555   0.21775   0.22027   0.22140   0.22484
     Eigenvalues ---    0.22785   0.22809   0.23055   0.23390   0.23512
     Eigenvalues ---    0.23584   0.24276   0.24448   0.24636   0.24748
     Eigenvalues ---    0.24944   0.25060   0.25426   0.27225   0.27704
     Eigenvalues ---    0.27978   0.28093   0.28147   0.28226   0.29471
     Eigenvalues ---    0.30556   0.30802   0.31423   0.31602   0.31690
     Eigenvalues ---    0.32478   0.33595   0.33626   0.33641   0.33685
     Eigenvalues ---    0.33692   0.33757   0.33761   0.33777   0.33804
     Eigenvalues ---    0.33861   0.33971   0.33981   0.33989   0.34025
     Eigenvalues ---    0.34044   0.34057   0.34075   0.34093   0.34101
     Eigenvalues ---    0.34125   0.34164   0.34173   0.34174   0.34209
     Eigenvalues ---    0.34240   0.34252   0.34261   0.34284   0.34355
     Eigenvalues ---    0.34612   0.34993   0.35401   0.36015   0.36292
     Eigenvalues ---    0.36309   0.36327   0.36354   0.36404   0.39018
     Eigenvalues ---    0.39466   0.39859   0.42461   0.42566   0.42732
     Eigenvalues ---    0.45098   0.45165   0.45238   0.45499   0.45588
     Eigenvalues ---    0.45602   0.45613   0.45700   0.48727   0.48782
     Eigenvalues ---    0.48889   0.49119   0.49547   0.54731   0.54978
     Eigenvalues ---    0.55393   0.55655   0.56105   0.71230   0.71493
     Eigenvalues ---    0.748511000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-1.46974927D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    0.84166    0.43846   -0.24444   -0.18466    0.14898
 Iteration  1 RMS(Cart)=  0.00207653 RMS(Int)=  0.00000243
 Iteration  2 RMS(Cart)=  0.00000267 RMS(Int)=  0.00000190
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000190
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00001   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985  -0.00001   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00001   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387  -0.00001   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843  -0.00001   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722  -0.00002   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478   0.00001   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00000   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729   0.00001   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00000   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518  -0.00002   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00001   0.00000   0.00000   0.00000   2.81231
    R1        2.93019   0.00001  -0.00004   0.00007   0.00003   2.93022
    R2        2.07170   0.00000   0.00000  -0.00001  -0.00001   2.07169
    R3        2.07055   0.00000  -0.00001   0.00002   0.00001   2.07055
    R4        2.07664   0.00000   0.00000  -0.00001  -0.00001   2.07663
    R5        2.84261  -0.00001  -0.00002  -0.00001  -0.00003   2.84258
    R6        2.06983  -0.00001   0.00002  -0.00005  -0.00002   2.06981
    R7        2.08002   0.00001   0.00000   0.00002   0.00002   2.08004
    R8        2.62091   0.00003  -0.00006   0.00008   0.00002   2.62093
    R9        2.65365   0.00002  -0.00001   0.00008   0.00007   2.65372
   R10        2.66173  -0.00003   0.00000  -0.00004  -0.00004   2.66169
   R11        2.04223  -0.00001  -0.00002   0.00003   0.00001   2.04224
   R12        2.59617  -0.00002  -0.00006  -0.00006  -0.00012   2.59605
   R13        1.91148   0.00000   0.00000   0.00001   0.00001   1.91149
   R14        2.53515  -0.00002   0.00001   0.00003   0.00004   2.53518
   R15        2.03603   0.00000  -0.00004   0.00003  -0.00002   2.03601
   R16        4.18795  -0.00009   0.00004  -0.00140  -0.00136   4.18658
   R17        2.91894   0.00000   0.00002  -0.00004  -0.00002   2.91892
   R18        2.07333  -0.00001   0.00000   0.00000   0.00000   2.07333
   R19        2.07741   0.00000   0.00000   0.00000   0.00000   2.07742
   R20        2.07583  -0.00001   0.00002  -0.00002   0.00000   2.07583
   R21        2.92779  -0.00005   0.00009  -0.00028  -0.00019   2.92760
   R22        2.07745   0.00001  -0.00002   0.00004   0.00002   2.07747
   R23        2.07292   0.00000   0.00001   0.00000   0.00001   2.07293
   R24        2.88526   0.00002  -0.00004   0.00011   0.00007   2.88533
   R25        2.07133   0.00000   0.00002   0.00000   0.00001   2.07135
   R26        2.07713   0.00002  -0.00002   0.00008   0.00006   2.07719
   R27        2.41236   0.00009   0.00004   0.00010   0.00014   2.41250
   R28        2.52310  -0.00009   0.00004  -0.00013  -0.00009   2.52301
   R29        4.06510  -0.00001   0.00019   0.00012   0.00031   4.06541
   R30        2.63549   0.00016  -0.00001   0.00189   0.00188   2.63737
   R31        2.91589   0.00002  -0.00004   0.00009   0.00005   2.91594
   R32        2.07173   0.00000   0.00000   0.00000   0.00000   2.07173
   R33        2.07046   0.00000   0.00000   0.00001   0.00001   2.07047
   R34        2.07348   0.00000   0.00000   0.00000   0.00000   2.07348
   R35        2.84650   0.00003  -0.00012   0.00013   0.00001   2.84651
   R36        2.07958   0.00000   0.00001  -0.00001   0.00000   2.07958
   R37        2.08043   0.00000   0.00002  -0.00002  -0.00001   2.08042
   R38        2.62070   0.00000  -0.00010  -0.00002  -0.00012   2.62058
   R39        2.65594   0.00007   0.00001   0.00015   0.00016   2.65610
   R40        2.65830   0.00001  -0.00003   0.00009   0.00005   2.65835
   R41        2.03538   0.00000  -0.00002   0.00001  -0.00001   2.03537
   R42        2.59583   0.00000  -0.00007  -0.00003  -0.00010   2.59573
   R43        1.91262   0.00000   0.00001  -0.00001   0.00000   1.91262
   R44        2.53317  -0.00004   0.00002  -0.00001   0.00001   2.53317
   R45        2.03605   0.00002  -0.00004   0.00005   0.00001   2.03606
   R46        4.08630   0.00010  -0.00031  -0.00035  -0.00066   4.08564
   R47        2.91722   0.00002  -0.00001   0.00007   0.00006   2.91727
   R48        2.07262   0.00000   0.00001  -0.00001  -0.00001   2.07262
   R49        2.07247   0.00000   0.00000   0.00001   0.00001   2.07248
   R50        2.07052   0.00000  -0.00001   0.00000   0.00000   2.07051
   R51        2.84402   0.00001  -0.00004   0.00005   0.00001   2.84403
   R52        2.07889   0.00000   0.00001   0.00001   0.00001   2.07890
   R53        2.07915  -0.00002   0.00001  -0.00005  -0.00004   2.07911
   R54        2.62197   0.00002  -0.00009  -0.00001  -0.00010   2.62187
   R55        2.65274   0.00004   0.00002   0.00016   0.00019   2.65293
   R56        2.65050   0.00001  -0.00001   0.00006   0.00005   2.65056
   R57        2.03598  -0.00001  -0.00002  -0.00001  -0.00003   2.03595
   R58        2.60222   0.00001  -0.00005  -0.00003  -0.00008   2.60214
   R59        1.91283   0.00000   0.00001  -0.00001   0.00000   1.91283
   R60        2.52901  -0.00007  -0.00003  -0.00001  -0.00004   2.52898
   R61        2.03709   0.00001  -0.00005   0.00004  -0.00001   2.03708
   R62        4.09194   0.00025  -0.00027   0.00091   0.00064   4.09258
   R63        1.85836  -0.00006   0.00002  -0.00011  -0.00008   1.85828
   R64        2.05334  -0.00022  -0.00005  -0.00097  -0.00102   2.05233
   R65        3.78297   0.00004   0.00014  -0.00098  -0.00084   3.78213
   R66        2.39688  -0.00009  -0.00003  -0.00012  -0.00015   2.39673
   R67        2.57942   0.00014  -0.00004   0.00023   0.00019   2.57961
   R68        2.86597  -0.00005   0.00008  -0.00017  -0.00009   2.86588
   R69        4.12945   0.00006   0.00035  -0.00006   0.00030   4.12975
   R70        2.77437   0.00000   0.00020  -0.00013   0.00007   2.77443
   R71        1.91433   0.00001  -0.00002   0.00004   0.00001   1.91434
   R72        2.90118   0.00001   0.00015  -0.00010   0.00005   2.90124
   R73        2.07516  -0.00002  -0.00002  -0.00001  -0.00003   2.07513
   R74        2.06842   0.00004  -0.00005   0.00012   0.00007   2.06849
   R75        2.41446  -0.00004   0.00004  -0.00011  -0.00007   2.41439
   R76        2.54502  -0.00008   0.00013  -0.00014   0.00000   2.54502
   R77        4.09821   0.00005   0.00074   0.00047   0.00121   4.09942
   R78        1.91800  -0.00002   0.00002  -0.00002   0.00001   1.91800
   R79        2.79008  -0.00002   0.00012  -0.00016  -0.00004   2.79004
   R80        2.06856   0.00000  -0.00004   0.00004   0.00000   2.06856
   R81        2.06285   0.00001  -0.00001   0.00002   0.00001   2.06286
   R82        2.07165   0.00000  -0.00005   0.00004  -0.00001   2.07164
   R83        2.07206   0.00001   0.00000   0.00003   0.00003   2.07209
   R84        2.06839  -0.00001   0.00001  -0.00003  -0.00003   2.06836
   R85        2.06850   0.00000   0.00001   0.00000   0.00001   2.06851
    A1        1.92394  -0.00001   0.00000  -0.00005  -0.00004   1.92389
    A2        1.93551   0.00001  -0.00003   0.00009   0.00006   1.93557
    A3        1.95302  -0.00001   0.00000  -0.00004  -0.00004   1.95298
    A4        1.88813   0.00000   0.00000  -0.00001  -0.00001   1.88812
    A5        1.87334   0.00001   0.00002   0.00001   0.00003   1.87336
    A6        1.88753   0.00000   0.00001   0.00001   0.00001   1.88754
    A7        1.98999  -0.00001  -0.00008   0.00003  -0.00004   1.98995
    A8        1.90912   0.00000   0.00004  -0.00007  -0.00004   1.90908
    A9        1.90500   0.00000  -0.00005   0.00005   0.00001   1.90501
   A10        1.87968   0.00000   0.00004  -0.00012  -0.00008   1.87960
   A11        1.91887   0.00001   0.00003   0.00009   0.00012   1.91898
   A12        1.85636   0.00000   0.00003   0.00001   0.00004   1.85640
   A13        2.30500   0.00002  -0.00002   0.00005   0.00003   2.30503
   A14        2.14758  -0.00002   0.00005  -0.00005   0.00000   2.14758
   A15        1.83058   0.00000  -0.00003   0.00001  -0.00002   1.83055
   A16        1.92014  -0.00001   0.00005  -0.00005   0.00000   1.92014
   A17        2.23938   0.00005  -0.00004   0.00037   0.00033   2.23971
   A18        2.12349  -0.00003  -0.00001  -0.00029  -0.00030   2.12319
   A19        1.89489  -0.00001   0.00001  -0.00002   0.00000   1.89489
   A20        2.19234   0.00001   0.00003   0.00003   0.00006   2.19240
   A21        2.19583   0.00001  -0.00003  -0.00001  -0.00005   2.19579
   A22        1.92711   0.00002   0.00002   0.00001   0.00003   1.92713
   A23        2.15899   0.00000  -0.00002   0.00006   0.00004   2.15903
   A24        2.19708  -0.00002  -0.00001  -0.00007  -0.00007   2.19701
   A25        1.85206   0.00001  -0.00006   0.00005  -0.00001   1.85205
   A26        2.20864   0.00005   0.00016   0.00028   0.00044   2.20908
   A27        2.22133  -0.00006  -0.00010  -0.00026  -0.00035   2.22098
   A28        1.93582  -0.00002  -0.00001  -0.00007  -0.00008   1.93574
   A29        1.93485   0.00000  -0.00001   0.00000   0.00000   1.93485
   A30        1.93386   0.00001   0.00004  -0.00001   0.00004   1.93390
   A31        1.88874   0.00001  -0.00003   0.00008   0.00005   1.88878
   A32        1.88587   0.00001   0.00000   0.00001   0.00001   1.88589
   A33        1.88282   0.00000   0.00000  -0.00001  -0.00002   1.88281
   A34        1.97100  -0.00002   0.00005  -0.00006  -0.00001   1.97100
   A35        1.91326   0.00001  -0.00009   0.00014   0.00005   1.91332
   A36        1.91067  -0.00001   0.00001  -0.00014  -0.00013   1.91054
   A37        1.90166   0.00000  -0.00002   0.00003   0.00001   1.90168
   A38        1.88908   0.00002   0.00009   0.00003   0.00011   1.88919
   A39        1.87565   0.00000  -0.00005   0.00000  -0.00005   1.87560
   A40        1.93768   0.00001   0.00009   0.00011   0.00021   1.93789
   A41        1.94044   0.00000   0.00006   0.00010   0.00016   1.94060
   A42        1.90303   0.00001   0.00004   0.00000   0.00003   1.90306
   A43        1.90439  -0.00001  -0.00002  -0.00013  -0.00015   1.90424
   A44        1.89096  -0.00001  -0.00012   0.00005  -0.00006   1.89089
   A45        1.88596  -0.00001  -0.00006  -0.00014  -0.00020   1.88576
   A46        2.10064  -0.00002   0.00001  -0.00018  -0.00017   2.10048
   A47        2.04424  -0.00001  -0.00011  -0.00001  -0.00012   2.04411
   A48        2.13748   0.00003   0.00008   0.00020   0.00028   2.13776
   A49        1.82187  -0.00008  -0.00005  -0.00008  -0.00013   1.82174
   A50        1.82431   0.00000  -0.00019  -0.00004  -0.00022   1.82409
   A51        1.93877   0.00001   0.00002   0.00001   0.00003   1.93880
   A52        1.92249   0.00001  -0.00008   0.00012   0.00004   1.92253
   A53        1.94186   0.00000   0.00002  -0.00002   0.00001   1.94186
   A54        1.88586  -0.00001   0.00003  -0.00004  -0.00001   1.88586
   A55        1.89101  -0.00001  -0.00001  -0.00002  -0.00003   1.89098
   A56        1.88194  -0.00001   0.00002  -0.00006  -0.00005   1.88190
   A57        1.97684   0.00002  -0.00019   0.00006  -0.00013   1.97671
   A58        1.90125  -0.00001   0.00004   0.00001   0.00005   1.90131
   A59        1.90707  -0.00001   0.00009  -0.00009   0.00001   1.90708
   A60        1.90477  -0.00001   0.00001   0.00002   0.00003   1.90480
   A61        1.91271  -0.00001  -0.00001   0.00008   0.00007   1.91278
   A62        1.85736   0.00000   0.00007  -0.00009  -0.00002   1.85734
   A63        2.32259   0.00002  -0.00010  -0.00006  -0.00016   2.32244
   A64        2.13496   0.00000   0.00003   0.00017   0.00020   2.13516
   A65        1.82549  -0.00002   0.00007  -0.00011  -0.00003   1.82545
   A66        1.92171   0.00000  -0.00004   0.00007   0.00003   1.92174
   A67        2.24492   0.00001   0.00002  -0.00001   0.00000   2.24492
   A68        2.11606  -0.00001   0.00001  -0.00006  -0.00005   2.11601
   A69        1.89989   0.00000  -0.00006   0.00007   0.00001   1.89990
   A70        2.18894  -0.00001   0.00007  -0.00006   0.00001   2.18895
   A71        2.19398   0.00001  -0.00002  -0.00001  -0.00004   2.19394
   A72        1.92174   0.00000   0.00001  -0.00001   0.00000   1.92174
   A73        2.17777   0.00003   0.00002   0.00019   0.00021   2.17799
   A74        2.18291  -0.00003  -0.00003  -0.00018  -0.00022   2.18270
   A75        1.85593   0.00002   0.00002  -0.00002  -0.00001   1.85593
   A76        2.19109  -0.00004  -0.00006  -0.00023  -0.00028   2.19080
   A77        2.20910   0.00002   0.00005   0.00051   0.00055   2.20965
   A78        1.94138   0.00000   0.00001   0.00001   0.00003   1.94141
   A79        1.94157   0.00000  -0.00001  -0.00005  -0.00006   1.94151
   A80        1.92523   0.00000   0.00000   0.00003   0.00003   1.92526
   A81        1.88997   0.00000  -0.00001   0.00003   0.00002   1.88999
   A82        1.87763   0.00000   0.00001  -0.00002   0.00000   1.87762
   A83        1.88588   0.00000  -0.00001   0.00000   0.00000   1.88588
   A84        1.95818   0.00000  -0.00006  -0.00008  -0.00014   1.95804
   A85        1.90780   0.00000   0.00000  -0.00002  -0.00002   1.90778
   A86        1.90683  -0.00001   0.00005  -0.00003   0.00002   1.90685
   A87        1.91285   0.00000   0.00001  -0.00002  -0.00001   1.91283
   A88        1.91954   0.00001  -0.00003   0.00019   0.00016   1.91970
   A89        1.85578   0.00000   0.00003  -0.00003   0.00000   1.85578
   A90        2.30167   0.00000  -0.00002  -0.00007  -0.00009   2.30158
   A91        2.15560   0.00002   0.00003   0.00010   0.00013   2.15573
   A92        1.82588  -0.00001   0.00000  -0.00003  -0.00003   1.82584
   A93        1.92214   0.00000   0.00001   0.00003   0.00004   1.92218
   A94        2.24649   0.00001  -0.00001  -0.00002  -0.00004   2.24645
   A95        2.11452  -0.00001   0.00000  -0.00001  -0.00001   2.11450
   A96        1.89768  -0.00002   0.00000  -0.00005  -0.00005   1.89762
   A97        2.19162   0.00000   0.00003   0.00003   0.00006   2.19169
   A98        2.19380   0.00002  -0.00003   0.00001  -0.00002   2.19378
   A99        1.92041   0.00003  -0.00001   0.00008   0.00007   1.92049
   A100       2.18057   0.00001   0.00006   0.00016   0.00022   2.18079
   A101       2.18185  -0.00004  -0.00006  -0.00023  -0.00029   2.18156
   A102       1.85865   0.00001   0.00000  -0.00005  -0.00005   1.85860
   A103       2.22273  -0.00010  -0.00001  -0.00038  -0.00038   2.22235
   A104       2.18703   0.00010   0.00001   0.00065   0.00066   2.18769
   A105       1.76076  -0.00002  -0.00021   0.00012  -0.00008   1.76068
   A106       2.19636  -0.00003   0.00003   0.00001   0.00003   2.19639
   A107       2.17583   0.00005   0.00030  -0.00009   0.00021   2.17604
   A108       2.08697   0.00006  -0.00004   0.00020   0.00017   2.08714
   A109       2.13012   0.00004  -0.00011   0.00012   0.00002   2.13015
   A110       2.11143   0.00003  -0.00004   0.00009   0.00005   2.11148
   A111       2.04150  -0.00006   0.00015  -0.00021  -0.00006   2.04144
   A112       2.37285   0.00009   0.00012   0.00148   0.00161   2.37447
   A113       2.15145  -0.00004   0.00005  -0.00021  -0.00016   2.15129
   A114       2.06731   0.00004  -0.00010   0.00026   0.00016   2.06747
   A115       2.06333   0.00000   0.00002  -0.00006  -0.00004   2.06330
   A116       1.98156   0.00003   0.00052   0.00020   0.00073   1.98228
   A117       1.90666   0.00002  -0.00026   0.00002  -0.00024   1.90642
   A118       1.89677  -0.00002  -0.00002  -0.00012  -0.00014   1.89662
   A119       1.82169  -0.00007   0.00006  -0.00028  -0.00022   1.82146
   A120       1.95116   0.00004  -0.00025   0.00021  -0.00004   1.95112
   A121       1.90350   0.00000  -0.00006  -0.00004  -0.00011   1.90339
   A122       2.09338   0.00000  -0.00012   0.00045   0.00034   2.09372
   A123       2.03719  -0.00005   0.00015  -0.00045  -0.00031   2.03688
   A124       2.15010   0.00005  -0.00006   0.00003  -0.00004   2.15007
   A125       2.13406   0.00011   0.00031   0.00051   0.00082   2.13488
   A126       2.06303  -0.00001  -0.00006   0.00004  -0.00002   2.06300
   A127       2.16013  -0.00001   0.00002  -0.00020  -0.00018   2.15994
   A128       2.03698   0.00002  -0.00012   0.00020   0.00008   2.03706
   A129       1.91342   0.00001  -0.00011   0.00009  -0.00002   1.91340
   A130       1.89703   0.00001   0.00014   0.00005   0.00019   1.89722
   A131       1.90012  -0.00005   0.00040  -0.00057  -0.00017   1.89995
   A132       1.91269   0.00001   0.00001   0.00016   0.00016   1.91286
   A133       1.93270   0.00000  -0.00036   0.00011  -0.00025   1.93246
   A134       1.90745   0.00002  -0.00007   0.00017   0.00009   1.90755
   A135       1.90344   0.00001  -0.00002  -0.00008  -0.00010   1.90334
   A136       1.90470  -0.00001   0.00004  -0.00003   0.00001   1.90471
   A137       1.97621  -0.00001   0.00007  -0.00003   0.00004   1.97626
   A138       1.87697   0.00001  -0.00003   0.00017   0.00014   1.87712
   A139       1.89352   0.00000  -0.00005  -0.00008  -0.00012   1.89339
   A140       1.90646   0.00001  -0.00001   0.00005   0.00004   1.90650
   A141       1.66505   0.00001  -0.00014   0.00052   0.00038   1.66543
   A142       1.51372   0.00007  -0.00016   0.00069   0.00053   1.51425
   A143       1.64437  -0.00004   0.00027  -0.00039  -0.00012   1.64425
   A144       1.63833   0.00002  -0.00004  -0.00048  -0.00053   1.63781
   A145       1.68713   0.00001  -0.00006   0.00022   0.00016   1.68729
   A146       1.59506  -0.00004  -0.00015  -0.00001  -0.00016   1.59490
   A147       1.51922   0.00003  -0.00001   0.00055   0.00054   1.51975
   A148       1.48871  -0.00008  -0.00014  -0.00049  -0.00064   1.48807
   A149       1.53292  -0.00005  -0.00006  -0.00043  -0.00049   1.53243
   A150       1.63119   0.00005   0.00007   0.00003   0.00010   1.63129
   A151       1.46519   0.00008   0.00025   0.00016   0.00041   1.46560
   A152       1.47160  -0.00007   0.00020  -0.00063  -0.00042   1.47117
   A153       3.14888   0.00002  -0.00032   0.00001  -0.00031   3.14857
   A154       3.18427   0.00005  -0.00015   0.00107   0.00092   3.18518
   A155       3.30338   0.00003  -0.00018   0.00004  -0.00015   3.30324
   A156       3.15810   0.00002   0.00010   0.00030   0.00041   3.15851
   A157       3.37822  -0.00002  -0.00037   0.00037  -0.00001   3.37821
   A158       3.00613  -0.00001  -0.00033   0.00033   0.00000   3.00613
   A159       3.07188   0.00003   0.00013   0.00010   0.00022   3.07210
   A160       3.28461  -0.00003  -0.00020   0.00025   0.00005   3.28466
    D1        3.11375  -0.00001   0.00015  -0.00017  -0.00003   3.11372
    D2        1.00825   0.00000   0.00012   0.00001   0.00013   1.00837
    D3       -1.01625   0.00000   0.00009   0.00001   0.00010  -1.01615
    D4        1.02317  -0.00001   0.00016  -0.00019  -0.00003   1.02314
    D5       -1.08234   0.00000   0.00013  -0.00001   0.00013  -1.08221
    D6       -3.10684   0.00000   0.00010   0.00000   0.00010  -3.10674
    D7       -1.08607  -0.00001   0.00017  -0.00023  -0.00005  -1.08612
    D8        3.09161   0.00000   0.00015  -0.00005   0.00010   3.09171
    D9        1.06711   0.00000   0.00012  -0.00004   0.00008   1.06719
   D10       -2.14790   0.00002   0.00045   0.00038   0.00083  -2.14707
   D11        1.00384  -0.00001  -0.00029  -0.00039  -0.00068   1.00316
   D12       -0.02603   0.00001   0.00047   0.00022   0.00070  -0.02533
   D13        3.12572  -0.00002  -0.00026  -0.00055  -0.00081   3.12491
   D14        1.98964   0.00002   0.00055   0.00021   0.00076   1.99040
   D15       -1.14180  -0.00001  -0.00019  -0.00056  -0.00075  -1.14255
   D16       -3.13081   0.00005   0.00005   0.00120   0.00125  -3.12957
   D17        0.03053   0.00000  -0.00024  -0.00021  -0.00045   0.03009
   D18        0.00198   0.00007   0.00069   0.00186   0.00256   0.00453
   D19       -3.11986   0.00002   0.00040   0.00046   0.00086  -3.11900
   D20        3.13302  -0.00004  -0.00027  -0.00069  -0.00096   3.13206
   D21       -0.02477  -0.00001   0.00013  -0.00027  -0.00014  -0.02491
   D22       -0.00078  -0.00007  -0.00084  -0.00128  -0.00212  -0.00290
   D23        3.12462  -0.00003  -0.00044  -0.00086  -0.00130   3.12332
   D24       -0.00246  -0.00005  -0.00029  -0.00176  -0.00205  -0.00451
   D25        3.09028  -0.00003  -0.00020  -0.00026  -0.00045   3.08982
   D26        3.12093  -0.00001  -0.00003  -0.00046  -0.00048   3.12044
   D27       -0.06953   0.00002   0.00007   0.00104   0.00111  -0.06841
   D28       -0.00075   0.00004   0.00070   0.00023   0.00093   0.00018
   D29       -3.13771   0.00002   0.00033   0.00027   0.00059  -3.13711
   D30       -3.12611   0.00000   0.00030  -0.00019   0.00011  -3.12601
   D31        0.02012  -0.00001  -0.00007  -0.00015  -0.00023   0.01989
   D32        0.00193   0.00001  -0.00025   0.00092   0.00066   0.00260
   D33       -3.09033  -0.00002  -0.00036  -0.00062  -0.00098  -3.09131
   D34        3.13877   0.00002   0.00013   0.00088   0.00101   3.13977
   D35        0.04650  -0.00001   0.00002  -0.00066  -0.00064   0.04586
   D36        2.01630  -0.00003   0.00052  -0.00173  -0.00121   2.01509
   D37       -2.58448  -0.00001   0.00046  -0.00147  -0.00101  -2.58550
   D38        0.41409   0.00002   0.00066  -0.00172  -0.00106   0.41303
   D39       -1.05558  -0.00006   0.00039  -0.00182  -0.00143  -1.05701
   D40       -1.18429   0.00000   0.00064   0.00010   0.00074  -1.18355
   D41        0.49811   0.00002   0.00057   0.00036   0.00093   0.49905
   D42       -2.78650   0.00005   0.00078   0.00011   0.00089  -2.78561
   D43        2.02702  -0.00003   0.00051   0.00000   0.00051   2.02753
   D44        1.06047   0.00001  -0.00009  -0.00027  -0.00036   1.06011
   D45       -3.09885   0.00000  -0.00014  -0.00017  -0.00031  -3.09916
   D46       -1.04549   0.00000  -0.00024  -0.00017  -0.00041  -1.04590
   D47       -1.03825   0.00000  -0.00004  -0.00033  -0.00037  -1.03862
   D48        1.08561   0.00000  -0.00009  -0.00023  -0.00032   1.08530
   D49        3.13897  -0.00001  -0.00019  -0.00023  -0.00042   3.13855
   D50       -3.12825   0.00000  -0.00006  -0.00031  -0.00037  -3.12862
   D51       -1.00438   0.00000  -0.00011  -0.00021  -0.00032  -1.00470
   D52        1.04897  -0.00001  -0.00022  -0.00021  -0.00042   1.04855
   D53       -1.07020   0.00000  -0.00059   0.00137   0.00078  -1.06942
   D54        1.05341   0.00000  -0.00051   0.00135   0.00085   1.05426
   D55        3.13096   0.00000  -0.00052   0.00124   0.00071   3.13167
   D56        3.08259   0.00000  -0.00051   0.00121   0.00071   3.08330
   D57       -1.07698   0.00000  -0.00042   0.00120   0.00077  -1.07621
   D58        1.00056   0.00000  -0.00044   0.00108   0.00064   1.00120
   D59        1.04802   0.00000  -0.00048   0.00118   0.00069   1.04872
   D60       -3.11155  -0.00001  -0.00040   0.00116   0.00076  -3.11079
   D61       -1.03400  -0.00001  -0.00042   0.00104   0.00063  -1.03337
   D62       -0.89030   0.00001   0.00003   0.00336   0.00339  -0.88691
   D63        2.20863  -0.00001  -0.00064   0.00381   0.00317   2.21180
   D64       -3.03486   0.00000  -0.00010   0.00325   0.00315  -3.03170
   D65        0.06407  -0.00001  -0.00076   0.00370   0.00293   0.06701
   D66        1.19894   0.00002   0.00005   0.00346   0.00352   1.20246
   D67       -1.98531   0.00001  -0.00061   0.00391   0.00330  -1.98201
   D68        2.93329   0.00002  -0.00045   0.00050   0.00006   2.93334
   D69       -0.16330   0.00004   0.00026   0.00004   0.00030  -0.16300
   D70       -2.94920   0.00001   0.00036   0.00033   0.00069  -2.94851
   D71        0.14876   0.00000  -0.00033   0.00078   0.00045   0.14921
   D72        0.03748  -0.00005  -0.00021  -0.00156  -0.00178   0.03570
   D73       -0.12062  -0.00001   0.00005  -0.00140  -0.00135  -0.12197
   D74        2.39663  -0.00003   0.00021  -0.00139  -0.00118   2.39545
   D75       -1.04585   0.00000   0.00012  -0.00008   0.00003  -1.04582
   D76        1.07731   0.00000   0.00004  -0.00001   0.00002   1.07734
   D77        3.09977   0.00000   0.00020  -0.00016   0.00003   3.09981
   D78       -3.13476   0.00000   0.00012  -0.00012   0.00000  -3.13476
   D79       -1.01159   0.00000   0.00004  -0.00005  -0.00001  -1.01161
   D80        1.01087  -0.00001   0.00020  -0.00020   0.00000   1.01086
   D81        1.06244   0.00000   0.00014  -0.00011   0.00003   1.06247
   D82       -3.09758   0.00000   0.00006  -0.00004   0.00002  -3.09756
   D83       -1.07512   0.00000   0.00022  -0.00019   0.00003  -1.07509
   D84       -0.08426  -0.00001  -0.00005  -0.00014  -0.00019  -0.08445
   D85        3.03590   0.00000  -0.00019   0.00047   0.00028   3.03618
   D86       -2.20545  -0.00001   0.00002  -0.00021  -0.00019  -2.20564
   D87        0.91471   0.00000  -0.00013   0.00041   0.00028   0.91499
   D88        2.05016  -0.00001  -0.00007  -0.00016  -0.00022   2.04994
   D89       -1.11286   0.00001  -0.00021   0.00046   0.00025  -1.11261
   D90        3.11873  -0.00003  -0.00058  -0.00011  -0.00069   3.11804
   D91        0.01095   0.00000   0.00007  -0.00007   0.00000   0.01095
   D92       -0.00414  -0.00004  -0.00045  -0.00065  -0.00111  -0.00525
   D93       -3.11192  -0.00001   0.00019  -0.00061  -0.00042  -3.11234
   D94       -3.11954   0.00002   0.00051   0.00005   0.00055  -3.11898
   D95       -0.00649   0.00000   0.00013  -0.00020  -0.00007  -0.00656
   D96        0.00588   0.00003   0.00040   0.00051   0.00091   0.00678
   D97        3.11893   0.00001   0.00002   0.00026   0.00028   3.11921
   D98        0.00088   0.00003   0.00035   0.00056   0.00091   0.00179
   D99       -2.90540   0.00001   0.00030  -0.00062  -0.00032  -2.90572
   D100       3.11158   0.00000  -0.00024   0.00052   0.00028   3.11185
   D101       0.20529  -0.00001  -0.00029  -0.00066  -0.00095   0.20434
   D102      -0.00566  -0.00002  -0.00020  -0.00018  -0.00038  -0.00604
   D103       3.09574  -0.00002  -0.00025  -0.00013  -0.00038   3.09536
   D104      -3.11860   0.00001   0.00018   0.00007   0.00025  -3.11836
   D105      -0.01721   0.00000   0.00012   0.00012   0.00024  -0.01696
   D106       0.00293   0.00000  -0.00009  -0.00022  -0.00031   0.00262
   D107       2.90605   0.00001  -0.00006   0.00085   0.00079   2.90683
   D108      -3.09832   0.00000  -0.00004  -0.00028  -0.00032  -3.09864
   D109      -0.19520   0.00001  -0.00001   0.00079   0.00078  -0.19443
   D110      -0.57536   0.00003  -0.00041   0.00062   0.00021  -0.57515
   D111      -2.09950  -0.00004  -0.00022  -0.00016  -0.00038  -2.09988
   D112       1.07167  -0.00002  -0.00016   0.00024   0.00009   1.07176
   D113       2.70170   0.00003  -0.00008   0.00029   0.00021   2.70191
   D114       2.84855   0.00001  -0.00045  -0.00070  -0.00115   2.84740
   D115       1.32441  -0.00006  -0.00026  -0.00148  -0.00175   1.32266
   D116      -1.78761  -0.00004  -0.00020  -0.00108  -0.00128  -1.78889
   D117      -0.15758   0.00001  -0.00012  -0.00104  -0.00116  -0.15873
   D118      -1.05854   0.00000   0.00008  -0.00013  -0.00005  -1.05860
   D119       3.09900   0.00000   0.00010  -0.00003   0.00007   3.09908
   D120       1.07492   0.00000   0.00004   0.00004   0.00007   1.07499
   D121       1.05003   0.00000   0.00007  -0.00013  -0.00005   1.04997
   D122      -1.07561   0.00000   0.00010  -0.00002   0.00007  -1.07554
   D123      -3.09970   0.00000   0.00003   0.00004   0.00007  -3.09962
   D124      -3.14062   0.00000   0.00005  -0.00013  -0.00008  -3.14070
   D125       1.01693   0.00000   0.00008  -0.00003   0.00004   1.01697
   D126      -1.00716   0.00000   0.00001   0.00004   0.00005  -1.00711
   D127       0.30166   0.00001  -0.00028  -0.00144  -0.00172   0.29995
   D128      -2.82870  -0.00002  -0.00016  -0.00175  -0.00192  -2.83063
   D129       2.42442   0.00001  -0.00031  -0.00154  -0.00185   2.42257
   D130      -0.70595  -0.00001  -0.00020  -0.00186  -0.00205  -0.70800
   D131      -1.82455   0.00001  -0.00028  -0.00148  -0.00176  -1.82632
   D132       1.32826  -0.00001  -0.00017  -0.00180  -0.00197   1.32629
   D133      -3.12426   0.00003   0.00076   0.00066   0.00142  -3.12284
   D134       0.00716   0.00000   0.00002   0.00041   0.00043   0.00759
   D135       0.00766   0.00005   0.00067   0.00093   0.00160   0.00926
   D136       3.13908   0.00002  -0.00008   0.00069   0.00061   3.13969
   D137       3.12621  -0.00002  -0.00062  -0.00050  -0.00112   3.12509
   D138      -0.00194   0.00000  -0.00010  -0.00049  -0.00058  -0.00253
   D139      -0.00674  -0.00004  -0.00053  -0.00075  -0.00128  -0.00803
   D140      -3.13490  -0.00002  -0.00001  -0.00073  -0.00074  -3.13564
   D141      -0.00577  -0.00004  -0.00056  -0.00078  -0.00134  -0.00711
   D142       2.95815   0.00001  -0.00051   0.00067   0.00016   2.95832
   D143      -3.13809  -0.00001   0.00012  -0.00055  -0.00043  -3.13852
   D144      -0.17417   0.00003   0.00017   0.00090   0.00107  -0.17310
   D145       0.00347   0.00002   0.00021   0.00030   0.00051   0.00397
   D146      -3.11045   0.00002   0.00046  -0.00027   0.00019  -3.11026
   D147       3.13160   0.00000  -0.00032   0.00028  -0.00004   3.13157
   D148       0.01768   0.00000  -0.00006  -0.00029  -0.00035   0.01733
   D149       0.00134   0.00001   0.00021   0.00029   0.00049   0.00183
   D150      -2.96724  -0.00001   0.00016  -0.00100  -0.00084  -2.96808
   D151       3.11523   0.00001  -0.00005   0.00087   0.00082   3.11605
   D152       0.14666   0.00000  -0.00009  -0.00042  -0.00051   0.14614
   D153      -1.46250  -0.00002  -0.00114   0.00091  -0.00023  -1.46272
   D154       0.19665  -0.00001  -0.00129   0.00150   0.00021   0.19685
   D155       1.70571   0.00002  -0.00132   0.00198   0.00066   1.70636
   D156      -3.10316  -0.00004  -0.00110   0.00139   0.00029  -3.10287
   D157       1.46991   0.00001  -0.00108   0.00252   0.00144   1.47136
   D158       3.12906   0.00003  -0.00124   0.00312   0.00188   3.13093
   D159      -1.64507   0.00005  -0.00126   0.00360   0.00233  -1.64274
   D160      -0.17075  -0.00001  -0.00105   0.00301   0.00196  -0.16878
   D161       0.08621   0.00001   0.00017   0.00126   0.00142   0.08764
   D162      -2.50707  -0.00001  -0.00010   0.00121   0.00111  -2.50596
   D163       1.74149  -0.00003  -0.00033  -0.00143  -0.00176   1.73973
   D164       0.07436  -0.00004  -0.00019  -0.00194  -0.00213   0.07223
   D165      -1.44622  -0.00007  -0.00017  -0.00249  -0.00266  -1.44888
   D166      -2.91063   0.00000  -0.00038  -0.00187  -0.00225  -2.91288
   D167      -0.72837  -0.00002  -0.00048  -0.00155  -0.00204  -0.73041
   D168      -2.39550  -0.00003  -0.00034  -0.00206  -0.00240  -2.39790
   D169       2.36711  -0.00006  -0.00032  -0.00262  -0.00293   2.36417
   D170       0.90270   0.00001  -0.00053  -0.00199  -0.00253   0.90017
   D171       0.82066  -0.00007   0.00016  -0.00169  -0.00153   0.81913
   D172      -2.33886  -0.00002   0.00037  -0.00134  -0.00096  -2.33982
   D173       0.10246   0.00005   0.00114   0.00109   0.00224   0.10470
   D174      -3.09041   0.00006   0.00050   0.00095   0.00145  -3.08896
   D175      -3.02188   0.00000   0.00094   0.00075   0.00169  -3.02019
   D176       0.06843   0.00002   0.00030   0.00061   0.00091   0.06934
   D177      -1.15410  -0.00003  -0.00006  -0.00095  -0.00101  -1.15510
   D178       0.89175  -0.00002  -0.00009  -0.00080  -0.00089   0.89086
   D179       3.01913  -0.00002  -0.00003  -0.00077  -0.00081   3.01833
   D180       1.97044   0.00001   0.00013  -0.00060  -0.00047   1.96998
   D181      -2.26689   0.00002   0.00010  -0.00046  -0.00035  -2.26724
   D182      -0.13951   0.00002   0.00016  -0.00043  -0.00027  -0.13978
   D183       3.08510  -0.00003  -0.00160   0.00076  -0.00084   3.08426
   D184       1.39315  -0.00004  -0.00155   0.00055  -0.00100   1.39214
   D185      -1.60607  -0.00007  -0.00175   0.00077  -0.00098  -1.60705
   D186      -0.14765  -0.00001  -0.00149   0.00089  -0.00061  -0.14826
   D187      -1.37136   0.00008  -0.00042   0.00045   0.00003  -1.37134
   D188       0.65376   0.00002  -0.00021   0.00023   0.00003   0.65379
   D189       2.72881   0.00003  -0.00045   0.00012  -0.00033   2.72849
   D190       1.82140   0.00006   0.00022   0.00058   0.00080   1.82220
   D191      -2.43666   0.00001   0.00044   0.00036   0.00080  -2.43586
   D192      -0.36161   0.00001   0.00020   0.00025   0.00045  -0.36116
   D193       0.74531  -0.00001  -0.00105   0.00031  -0.00074   0.74457
   D194      -2.47004   0.00001  -0.00141   0.00066  -0.00075  -2.47080
   D195      -1.32925  -0.00001  -0.00105   0.00035  -0.00070  -1.32995
   D196       1.73858   0.00001  -0.00141   0.00070  -0.00071   1.73787
   D197       2.89885   0.00001  -0.00088   0.00047  -0.00042   2.89843
   D198      -0.31651   0.00003  -0.00124   0.00082  -0.00043  -0.31693
   D199       0.90587   0.00002   0.00036  -0.00044  -0.00008   0.90579
   D200      -2.15699   0.00001   0.00074  -0.00079  -0.00005  -2.15704
   D201       0.00062   0.00002   0.00041   0.00066   0.00107   0.00169
   D202      -2.90405   0.00001   0.00123   0.00048   0.00171  -2.90234
   D203       3.06583   0.00004   0.00004   0.00104   0.00108   3.06690
   D204       0.16116   0.00002   0.00086   0.00086   0.00172   0.16287
   D205       2.11726   0.00001   0.00124   0.00011   0.00134   2.11860
   D206      -2.65494   0.00008   0.00107   0.00080   0.00186  -2.65308
   D207       0.47949   0.00006   0.00094   0.00045   0.00138   0.48087
   D208      -1.16291   0.00000   0.00092   0.00036   0.00128  -1.16164
   D209      -2.48139  -0.00002  -0.00034  -0.00307  -0.00341  -2.48480
   D210      -0.39108   0.00001  -0.00031  -0.00280  -0.00310  -0.39419
   D211       1.68512   0.00001  -0.00008  -0.00290  -0.00298   1.68214
   D212       0.89388  -0.00003   0.00047  -0.00323  -0.00276   0.89111
   D213       2.98419  -0.00001   0.00049  -0.00296  -0.00246   2.98173
   D214      -1.22279  -0.00001   0.00072  -0.00306  -0.00234  -1.22513
         Item               Value     Threshold  Converged?
 Maximum Force            0.000245     0.000450     YES
 RMS     Force            0.000034     0.000300     YES
 Maximum Displacement     0.011295     0.001800     NO 
 RMS     Displacement     0.002076     0.001200     NO 
 Predicted change in Energy=-3.128439D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.815169   -2.727030   -3.550097
      2          6           0       -3.145609   -1.330359   -3.623441
      3          6           0       -1.915343   -1.195569   -2.768466
      4          6           0       -1.582418   -0.312951   -1.751736
      5          7           0       -0.796689   -2.034442   -2.898560
      6          6           0        0.152421   -1.642658   -1.985906
      7          7           0       -0.289087   -0.596568   -1.271377
      8          6           0       -5.093727   -1.108972   -0.169252
      9          6           0       -5.826208   -0.077014    0.716416
     10          6           0       -5.274645    1.361058    0.549639
     11          6           0       -3.803870    1.434084    0.953085
     12          8           0       -3.419332    0.966431    2.077025
     13          8           0       -2.954232    1.955042    0.064680
     14          6           0       -1.989710   -4.248015    3.029985
     15          6           0       -0.673134   -3.875254    3.743204
     16          6           0        0.080505   -2.765148    3.058617
     17          6           0       -0.124282   -2.070566    1.875955
     18          7           0        1.238221   -2.190438    3.610860
     19          6           0        1.679258   -1.191938    2.777037
     20          7           0        0.873928   -1.093355    1.709958
     21          6           0        4.986366   -3.697848   -1.377902
     22          6           0        5.312948   -2.338865   -2.033405
     23          6           0        4.301420   -1.281066   -1.682844
     24          6           0        3.348942   -1.207790   -0.676667
     25          7           0        4.145746   -0.087597   -2.405515
     26          6           0        3.126893    0.643746   -1.837023
     27          7           0        2.622799   -0.012708   -0.785385
     28          1           0       -4.717919   -2.747790   -4.171764
     29          1           0       -4.103123   -2.968892   -2.520962
     30          1           0       -3.148337   -3.520850   -3.914485
     31          1           0       -3.861121   -0.566795   -3.299894
     32          1           0       -2.901122   -1.101775   -4.672028
     33          1           0       -2.181754    0.482077   -1.331434
     34          1           0       -0.711613   -2.806590   -3.546412
     35          1           0        1.112220   -2.120348   -1.879070
     36          1           0       -4.027332   -1.155883    0.084442
     37          1           0       -5.182745   -0.845295   -1.232765
     38          1           0       -5.520347   -2.112109   -0.033693
     39          1           0       -6.898719   -0.078416    0.474989
     40          1           0       -5.725694   -0.363242    1.770580
     41          1           0       -5.380664    1.708581   -0.484500
     42          1           0       -5.845239    2.041316    1.197651
     43          1           0       -2.669001   -3.388872    2.981607
     44          1           0       -2.498179   -5.052728    3.572510
     45          1           0       -1.802716   -4.598441    2.007162
     46          1           0       -0.899997   -3.573333    4.776841
     47          1           0       -0.032582   -4.767888    3.813251
     48          1           0       -0.920994   -2.182468    1.159843
     49          1           0        1.659967   -2.452875    4.492696
     50          1           0        2.525982   -0.555529    2.974293
     51          1           0        4.979978   -3.619878   -0.283914
     52          1           0        4.007083   -4.070232   -1.702107
     53          1           0        5.740930   -4.443448   -1.652131
     54          1           0        5.354112   -2.462460   -3.125773
     55          1           0        6.317457   -2.017161   -1.720445
     56          1           0        3.132121   -1.923068    0.099291
     57          1           0        4.685072    0.183407   -3.218094
     58          1           0        2.769832    1.592995   -2.202354
     59          8           0       -0.834353    1.279326    1.126207
     60          1           0       -1.272747    0.937365    1.937296
     61          1           0       -1.689467    1.662094    0.576879
     62          6           0        2.760838    2.726539    1.614349
     63          8           0        2.156854    1.611388    1.628984
     64          7           0        2.132022    3.886344    1.263834
     65          6           0        0.690341    3.972663    0.999989
     66          6           0        0.288324    3.456893   -0.389044
     67          8           0        0.807383    2.382390   -0.845542
     68          7           0       -0.679507    4.138733   -1.031054
     69          1           0        0.154760    3.317127    1.699469
     70          1           0        0.366264    5.005990    1.159206
     71          1           0        2.677786    4.738948    1.225992
     72          1           0       -1.084320    4.946642   -0.568929
     73          6           0       -1.388807    3.630807   -2.222165
     74          1           0       -1.575636    4.454812   -2.918108
     75          1           0       -0.764902    2.877072   -2.706163
     76          1           0       -2.331521    3.170659   -1.903810
     77          6           0        4.220939    2.828736    2.011352
     78          1           0        4.319594    2.590721    3.077154
     79          1           0        4.797576    2.085102    1.452340
     80          1           0        4.647421    3.821579    1.836578
     81         12           0        0.818284    0.529384    0.282379
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0973844      0.0737627      0.0668770
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.8206673676 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32546 LenP2D=  116686.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000416   -0.000143    0.000128 Ang=  -0.05 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347106     A.U. after    9 cycles
            NFock=  9  Conv=0.42D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32546 LenP2D=  116686.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000007396    0.000017622    0.000002209
      3        6          -0.000057536    0.000068246   -0.000074319
      4        6           0.000040473   -0.000072295    0.000033061
      5        7           0.000010099   -0.000014901    0.000050910
      6        6           0.000011215   -0.000040187   -0.000031289
      7        7          -0.000029402    0.000022904   -0.000051099
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000017419   -0.000030082   -0.000031729
     10        6          -0.000045405    0.000052000   -0.000015522
     11        6           0.000085718   -0.000082041    0.000099305
     12        8           0.000027440    0.000068910   -0.000028633
     13        8          -0.000195911    0.000042541   -0.000034530
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000004080    0.000011621    0.000002186
     16        6           0.000014186    0.000041342    0.000001664
     17        6          -0.000020862   -0.000075136    0.000019700
     18        7           0.000019322    0.000001097   -0.000043981
     19        6          -0.000014677    0.000011520    0.000078807
     20        7           0.000050025    0.000089554   -0.000136875
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000006903   -0.000010379   -0.000003999
     23        6           0.000066482   -0.000034120    0.000011182
     24        6          -0.000097390    0.000031933   -0.000025286
     25        7           0.000016360    0.000021765    0.000039948
     26        6          -0.000009829    0.000035199   -0.000098919
     27        7           0.000229945   -0.000055051    0.000172347
     28        1          -0.000000980   -0.000002972    0.000001042
     29        1           0.000001072    0.000000315   -0.000000051
     30        1          -0.000000048    0.000000302    0.000000342
     31        1           0.000000439    0.000002277    0.000004018
     32        1           0.000007822   -0.000000890   -0.000006936
     33        1           0.000031439   -0.000013037    0.000027037
     34        1          -0.000002952   -0.000012665    0.000011679
     35        1           0.000012304   -0.000008648    0.000002816
     36        1          -0.000016065   -0.000005747   -0.000018417
     37        1          -0.000010653    0.000005390   -0.000001142
     38        1           0.000002519   -0.000006059    0.000003396
     39        1          -0.000008714   -0.000003342    0.000002347
     40        1           0.000004969    0.000011336    0.000011429
     41        1           0.000000939   -0.000003010   -0.000001065
     42        1          -0.000000420   -0.000028953    0.000012605
     43        1          -0.000003562    0.000002216    0.000001448
     44        1          -0.000001177    0.000000442    0.000000414
     45        1           0.000001637    0.000001643    0.000002371
     46        1           0.000001826    0.000000075    0.000001310
     47        1          -0.000002597   -0.000001090   -0.000002109
     48        1          -0.000008972   -0.000007176    0.000001791
     49        1          -0.000013047    0.000005899   -0.000004078
     50        1           0.000001936   -0.000024954   -0.000009352
     51        1           0.000003376   -0.000003529    0.000002687
     52        1          -0.000000249    0.000004833   -0.000001958
     53        1           0.000003509   -0.000000295   -0.000000232
     54        1           0.000003076   -0.000002404   -0.000003686
     55        1          -0.000000336    0.000007571    0.000001286
     56        1          -0.000013104    0.000005740    0.000004317
     57        1          -0.000000687    0.000013326   -0.000000316
     58        1          -0.000019085   -0.000002205    0.000016103
     59        8          -0.000197333   -0.000041000    0.000018386
     60        1          -0.000057159   -0.000036601    0.000055152
     61        1           0.000298414    0.000029540   -0.000161911
     62        6           0.000026202    0.000215588   -0.000026736
     63        8           0.000045970   -0.000150109    0.000070149
     64        7          -0.000033445   -0.000098106    0.000026016
     65        6           0.000036048    0.000004085    0.000001976
     66        6           0.000016562    0.000055663    0.000066487
     67        8           0.000002239   -0.000026890   -0.000071069
     68        7          -0.000037987    0.000033896   -0.000094439
     69        1          -0.000029022   -0.000010933   -0.000004705
     70        1          -0.000009131   -0.000007692   -0.000005968
     71        1          -0.000007680   -0.000004016   -0.000020021
     72        1           0.000042618   -0.000004096    0.000025431
     73        6          -0.000002702   -0.000034924    0.000071751
     74        1           0.000013515    0.000002531   -0.000001850
     75        1           0.000015338   -0.000006160    0.000009282
     76        1           0.000000149    0.000011729   -0.000031263
     77        6          -0.000001728   -0.000016453    0.000005792
     78        1           0.000009799   -0.000007207   -0.000002232
     79        1          -0.000005222   -0.000000158   -0.000003632
     80        1          -0.000011452    0.000003020    0.000002650
     81       12          -0.000213557    0.000024170    0.000061600
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000298414 RMS     0.000050633

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000207560 RMS     0.000025582
 Search for a local minimum.
 Step number  13 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13
 DE= -2.88D-06 DEPred=-3.13D-06 R= 9.19D-01
 TightC=F SS=  1.41D+00  RLast= 1.84D-02 DXNew= 7.4114D-01 5.5191D-02
 Trust test= 9.19D-01 RLast= 1.84D-02 DXMaxT set to 4.41D-01
 ITU=  1  1  1  1  1  1  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00193   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00331   0.00396   0.00407   0.00498   0.00528
     Eigenvalues ---    0.00558   0.00676   0.00742   0.00776   0.00858
     Eigenvalues ---    0.00991   0.01119   0.01178   0.01250   0.01309
     Eigenvalues ---    0.01363   0.01379   0.01404   0.01458   0.01506
     Eigenvalues ---    0.01528   0.01648   0.01790   0.01816   0.01829
     Eigenvalues ---    0.01851   0.01911   0.01930   0.01975   0.02037
     Eigenvalues ---    0.02084   0.02113   0.02141   0.02201   0.02268
     Eigenvalues ---    0.02279   0.02288   0.02515   0.02697   0.02864
     Eigenvalues ---    0.02989   0.03385   0.03550   0.03674   0.03903
     Eigenvalues ---    0.04005   0.04080   0.04224   0.04341   0.04510
     Eigenvalues ---    0.04788   0.05173   0.05346   0.05368   0.05378
     Eigenvalues ---    0.05387   0.05394   0.05438   0.05446   0.05469
     Eigenvalues ---    0.05511   0.05513   0.05531   0.05569   0.05854
     Eigenvalues ---    0.06151   0.06660   0.06882   0.06906   0.07298
     Eigenvalues ---    0.07424   0.07478   0.07625   0.07751   0.08067
     Eigenvalues ---    0.08289   0.09087   0.09209   0.09313   0.09483
     Eigenvalues ---    0.09580   0.09660   0.10006   0.10460   0.10829
     Eigenvalues ---    0.11385   0.11819   0.12276   0.12670   0.12702
     Eigenvalues ---    0.12847   0.12979   0.13034   0.13779   0.14549
     Eigenvalues ---    0.15217   0.15740   0.15937   0.15980   0.15986
     Eigenvalues ---    0.15988   0.15990   0.15993   0.15997   0.15997
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16003   0.16005
     Eigenvalues ---    0.16010   0.16014   0.16043   0.16112   0.16382
     Eigenvalues ---    0.16806   0.17648   0.18439   0.20884   0.21337
     Eigenvalues ---    0.21525   0.21671   0.21953   0.22150   0.22580
     Eigenvalues ---    0.22777   0.22813   0.23056   0.23415   0.23523
     Eigenvalues ---    0.23592   0.24267   0.24411   0.24660   0.24727
     Eigenvalues ---    0.24943   0.25082   0.25537   0.27225   0.27698
     Eigenvalues ---    0.27980   0.28096   0.28147   0.28244   0.29484
     Eigenvalues ---    0.30600   0.30902   0.31422   0.31621   0.31647
     Eigenvalues ---    0.31919   0.33596   0.33628   0.33641   0.33684
     Eigenvalues ---    0.33693   0.33757   0.33761   0.33773   0.33803
     Eigenvalues ---    0.33863   0.33974   0.33982   0.33993   0.34028
     Eigenvalues ---    0.34043   0.34057   0.34075   0.34093   0.34101
     Eigenvalues ---    0.34125   0.34165   0.34173   0.34175   0.34210
     Eigenvalues ---    0.34240   0.34248   0.34263   0.34285   0.34322
     Eigenvalues ---    0.34608   0.35068   0.35447   0.36025   0.36292
     Eigenvalues ---    0.36309   0.36322   0.36357   0.36447   0.38961
     Eigenvalues ---    0.39466   0.39826   0.42408   0.42507   0.42686
     Eigenvalues ---    0.45070   0.45191   0.45263   0.45501   0.45596
     Eigenvalues ---    0.45607   0.45680   0.45700   0.48718   0.48802
     Eigenvalues ---    0.48889   0.49006   0.49864   0.54715   0.54947
     Eigenvalues ---    0.55399   0.55592   0.56139   0.71208   0.71445
     Eigenvalues ---    0.745621000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-8.11553718D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.13275    0.03421   -0.20810   -0.01467    0.05580
 Iteration  1 RMS(Cart)=  0.00225837 RMS(Int)=  0.00000214
 Iteration  2 RMS(Cart)=  0.00000304 RMS(Int)=  0.00000137
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000137
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00001   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985  -0.00001   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00001   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387  -0.00002   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843  -0.00001   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722  -0.00004   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478   0.00001   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00000   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729   0.00002   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00001   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93022   0.00001   0.00002   0.00005   0.00007   2.93029
    R2        2.07169   0.00000   0.00000   0.00000   0.00000   2.07169
    R3        2.07055   0.00000   0.00000   0.00000   0.00000   2.07055
    R4        2.07663   0.00000   0.00000   0.00000   0.00000   2.07663
    R5        2.84258  -0.00001  -0.00001  -0.00002  -0.00002   2.84256
    R6        2.06981   0.00000   0.00000  -0.00001  -0.00001   2.06979
    R7        2.08004   0.00000   0.00000  -0.00001  -0.00001   2.08003
    R8        2.62093   0.00002  -0.00002   0.00009   0.00007   2.62100
    R9        2.65372  -0.00001   0.00004  -0.00003   0.00001   2.65373
   R10        2.66169  -0.00002  -0.00002   0.00000  -0.00001   2.66168
   R11        2.04224  -0.00002   0.00001  -0.00004  -0.00003   2.04220
   R12        2.59605   0.00002  -0.00009  -0.00001  -0.00010   2.59594
   R13        1.91149   0.00000   0.00000  -0.00001   0.00000   1.91149
   R14        2.53518  -0.00004   0.00003  -0.00004  -0.00001   2.53517
   R15        2.03601   0.00001  -0.00002   0.00001  -0.00001   2.03600
   R16        4.18658  -0.00006  -0.00104  -0.00029  -0.00133   4.18525
   R17        2.91892   0.00002  -0.00001   0.00001  -0.00001   2.91892
   R18        2.07333  -0.00001   0.00000  -0.00004  -0.00004   2.07330
   R19        2.07742   0.00000   0.00001   0.00000   0.00000   2.07742
   R20        2.07583  -0.00001   0.00001  -0.00002  -0.00001   2.07582
   R21        2.92760  -0.00002  -0.00008  -0.00011  -0.00019   2.92741
   R22        2.07747   0.00001   0.00000   0.00003   0.00003   2.07750
   R23        2.07293  -0.00001   0.00001  -0.00002  -0.00001   2.07292
   R24        2.88533   0.00003   0.00002   0.00012   0.00013   2.88547
   R25        2.07135   0.00000   0.00001   0.00001   0.00002   2.07136
   R26        2.07719   0.00001   0.00002   0.00004   0.00006   2.07726
   R27        2.41250   0.00003   0.00006   0.00010   0.00016   2.41266
   R28        2.52301  -0.00009   0.00000  -0.00022  -0.00022   2.52279
   R29        4.06541  -0.00004   0.00027  -0.00084  -0.00056   4.06485
   R30        2.63737   0.00015   0.00044   0.00206   0.00250   2.63987
   R31        2.91594   0.00001   0.00000   0.00005   0.00005   2.91599
   R32        2.07173   0.00000   0.00000   0.00000   0.00000   2.07174
   R33        2.07047   0.00000   0.00000   0.00000   0.00000   2.07047
   R34        2.07348   0.00000   0.00000   0.00001   0.00000   2.07348
   R35        2.84651   0.00003   0.00000   0.00003   0.00003   2.84654
   R36        2.07958   0.00000   0.00000   0.00000   0.00000   2.07958
   R37        2.08042   0.00000   0.00001  -0.00001   0.00000   2.08042
   R38        2.62058   0.00005  -0.00007   0.00005  -0.00002   2.62055
   R39        2.65610   0.00002   0.00006   0.00009   0.00014   2.65625
   R40        2.65835  -0.00001   0.00005  -0.00002   0.00003   2.65838
   R41        2.03537   0.00001  -0.00002   0.00002   0.00000   2.03538
   R42        2.59573   0.00003  -0.00010   0.00004  -0.00005   2.59568
   R43        1.91262   0.00000   0.00000   0.00000   0.00000   1.91262
   R44        2.53317  -0.00004   0.00002  -0.00006  -0.00004   2.53314
   R45        2.03606   0.00002  -0.00002   0.00005   0.00004   2.03609
   R46        4.08564   0.00011  -0.00048   0.00062   0.00015   4.08578
   R47        2.91727   0.00000   0.00002   0.00001   0.00003   2.91730
   R48        2.07262   0.00000   0.00000  -0.00001  -0.00001   2.07261
   R49        2.07248   0.00000   0.00000   0.00001   0.00001   2.07249
   R50        2.07051   0.00000   0.00000   0.00000   0.00000   2.07051
   R51        2.84403   0.00000   0.00000  -0.00004  -0.00004   2.84399
   R52        2.07890   0.00000   0.00000   0.00000   0.00001   2.07891
   R53        2.07911   0.00000  -0.00001  -0.00001  -0.00002   2.07908
   R54        2.62187   0.00004  -0.00007   0.00002  -0.00006   2.62182
   R55        2.65293  -0.00001   0.00010   0.00002   0.00012   2.65305
   R56        2.65056  -0.00001   0.00004  -0.00002   0.00002   2.65057
   R57        2.03595   0.00000  -0.00003   0.00001  -0.00001   2.03594
   R58        2.60214   0.00005  -0.00008   0.00007   0.00000   2.60213
   R59        1.91283   0.00000   0.00000  -0.00001  -0.00001   1.91282
   R60        2.52898  -0.00006   0.00000  -0.00010  -0.00010   2.52888
   R61        2.03708   0.00001  -0.00002   0.00003   0.00000   2.03708
   R62        4.09258   0.00021   0.00002   0.00167   0.00170   4.09428
   R63        1.85828  -0.00003   0.00000  -0.00010  -0.00010   1.85818
   R64        2.05233  -0.00018  -0.00021  -0.00119  -0.00139   2.05093
   R65        3.78213   0.00009  -0.00063   0.00035  -0.00029   3.78184
   R66        2.39673  -0.00011  -0.00009  -0.00015  -0.00024   2.39649
   R67        2.57961   0.00008   0.00009   0.00014   0.00023   2.57984
   R68        2.86588  -0.00001  -0.00001  -0.00003  -0.00004   2.86584
   R69        4.12975   0.00001   0.00149  -0.00184  -0.00036   4.12940
   R70        2.77443  -0.00001   0.00005   0.00006   0.00010   2.77453
   R71        1.91434   0.00000   0.00000   0.00000   0.00000   1.91434
   R72        2.90124   0.00000   0.00006   0.00004   0.00010   2.90134
   R73        2.07513   0.00001   0.00000   0.00001   0.00002   2.07515
   R74        2.06849   0.00001   0.00002   0.00002   0.00004   2.06853
   R75        2.41439  -0.00005  -0.00006  -0.00005  -0.00011   2.41429
   R76        2.54502  -0.00003   0.00007  -0.00007   0.00000   2.54502
   R77        4.09942   0.00000   0.00076  -0.00020   0.00055   4.09998
   R78        1.91800  -0.00002   0.00003  -0.00007  -0.00004   1.91797
   R79        2.79004   0.00002   0.00003   0.00003   0.00006   2.79011
   R80        2.06856   0.00000   0.00002  -0.00005  -0.00003   2.06853
   R81        2.06286   0.00001  -0.00001   0.00003   0.00002   2.06288
   R82        2.07164   0.00001  -0.00002   0.00005   0.00003   2.07167
   R83        2.07209   0.00000   0.00002   0.00001   0.00003   2.07212
   R84        2.06836   0.00000   0.00000  -0.00002  -0.00003   2.06834
   R85        2.06851  -0.00001   0.00002  -0.00002   0.00000   2.06851
    A1        1.92389   0.00000   0.00000  -0.00004  -0.00005   1.92385
    A2        1.93557   0.00000   0.00001   0.00002   0.00002   1.93559
    A3        1.95298   0.00000  -0.00002   0.00000  -0.00002   1.95297
    A4        1.88812   0.00000   0.00000   0.00001   0.00000   1.88813
    A5        1.87336   0.00000   0.00001   0.00001   0.00003   1.87339
    A6        1.88754   0.00000   0.00001   0.00001   0.00001   1.88755
    A7        1.98995   0.00001   0.00002   0.00002   0.00003   1.98998
    A8        1.90908  -0.00001   0.00001   0.00004   0.00005   1.90913
    A9        1.90501   0.00001  -0.00003  -0.00003  -0.00006   1.90495
   A10        1.87960   0.00000  -0.00002   0.00003   0.00001   1.87961
   A11        1.91898  -0.00001   0.00001  -0.00007  -0.00006   1.91893
   A12        1.85640   0.00000   0.00002   0.00001   0.00003   1.85643
   A13        2.30503   0.00003  -0.00001   0.00018   0.00017   2.30520
   A14        2.14758  -0.00003   0.00004  -0.00021  -0.00017   2.14741
   A15        1.83055   0.00000  -0.00003   0.00003  -0.00001   1.83055
   A16        1.92014  -0.00001   0.00002  -0.00003  -0.00002   1.92012
   A17        2.23971   0.00001   0.00016   0.00009   0.00025   2.23996
   A18        2.12319   0.00000  -0.00017  -0.00006  -0.00023   2.12295
   A19        1.89489  -0.00001   0.00003  -0.00004  -0.00001   1.89488
   A20        2.19240  -0.00001   0.00003  -0.00002   0.00000   2.19240
   A21        2.19579   0.00001  -0.00006   0.00007   0.00001   2.19580
   A22        1.92713   0.00000  -0.00001   0.00007   0.00006   1.92720
   A23        2.15903   0.00001   0.00003   0.00000   0.00003   2.15907
   A24        2.19701  -0.00001  -0.00002  -0.00007  -0.00010   2.19691
   A25        1.85205   0.00002  -0.00001  -0.00001  -0.00002   1.85203
   A26        2.20908   0.00002   0.00022   0.00040   0.00062   2.20970
   A27        2.22098  -0.00004  -0.00019  -0.00041  -0.00060   2.22037
   A28        1.93574  -0.00003   0.00000  -0.00020  -0.00020   1.93554
   A29        1.93485   0.00000  -0.00001   0.00006   0.00005   1.93490
   A30        1.93390   0.00000   0.00002   0.00002   0.00004   1.93394
   A31        1.88878   0.00002   0.00000   0.00017   0.00016   1.88895
   A32        1.88589   0.00001   0.00000   0.00000   0.00000   1.88588
   A33        1.88281   0.00000   0.00000  -0.00004  -0.00004   1.88276
   A34        1.97100  -0.00001  -0.00001  -0.00009  -0.00010   1.97090
   A35        1.91332   0.00000   0.00002  -0.00001   0.00001   1.91333
   A36        1.91054   0.00000  -0.00003  -0.00010  -0.00014   1.91040
   A37        1.90168   0.00000   0.00000   0.00000   0.00000   1.90168
   A38        1.88919   0.00001   0.00006   0.00016   0.00022   1.88941
   A39        1.87560   0.00000  -0.00004   0.00005   0.00001   1.87561
   A40        1.93789   0.00001   0.00014   0.00006   0.00020   1.93809
   A41        1.94060  -0.00001   0.00006   0.00007   0.00014   1.94074
   A42        1.90306   0.00002   0.00000   0.00021   0.00021   1.90327
   A43        1.90424   0.00000  -0.00009  -0.00008  -0.00017   1.90407
   A44        1.89089  -0.00001  -0.00002  -0.00006  -0.00008   1.89081
   A45        1.88576  -0.00001  -0.00010  -0.00021  -0.00031   1.88545
   A46        2.10048  -0.00001  -0.00001  -0.00020  -0.00021   2.10026
   A47        2.04411   0.00001  -0.00012   0.00005  -0.00007   2.04404
   A48        2.13776   0.00000   0.00015   0.00012   0.00027   2.13803
   A49        1.82174  -0.00003  -0.00021   0.00013  -0.00007   1.82167
   A50        1.82409   0.00004   0.00008  -0.00017  -0.00009   1.82400
   A51        1.93880   0.00001   0.00001   0.00006   0.00007   1.93887
   A52        1.92253   0.00000   0.00000  -0.00001  -0.00001   1.92252
   A53        1.94186   0.00000   0.00001  -0.00002  -0.00001   1.94185
   A54        1.88586   0.00000   0.00001  -0.00002   0.00000   1.88585
   A55        1.89098   0.00000  -0.00001   0.00000  -0.00002   1.89096
   A56        1.88190   0.00000  -0.00002  -0.00002  -0.00003   1.88186
   A57        1.97671   0.00004  -0.00005   0.00005   0.00001   1.97671
   A58        1.90131  -0.00001   0.00001   0.00003   0.00004   1.90135
   A59        1.90708  -0.00001   0.00001  -0.00003  -0.00002   1.90706
   A60        1.90480  -0.00001  -0.00002   0.00000  -0.00002   1.90478
   A61        1.91278  -0.00001   0.00005  -0.00003   0.00002   1.91280
   A62        1.85734   0.00000   0.00000  -0.00003  -0.00003   1.85731
   A63        2.32244   0.00003  -0.00003  -0.00003  -0.00006   2.32238
   A64        2.13516  -0.00002   0.00004   0.00002   0.00006   2.13521
   A65        1.82545  -0.00001  -0.00001   0.00001   0.00000   1.82545
   A66        1.92174  -0.00001   0.00002  -0.00003  -0.00001   1.92173
   A67        2.24492   0.00001  -0.00001   0.00004   0.00003   2.24496
   A68        2.11601   0.00000  -0.00002   0.00000  -0.00002   2.11599
   A69        1.89990  -0.00001   0.00000  -0.00005  -0.00004   1.89985
   A70        2.18895  -0.00001   0.00003  -0.00005  -0.00002   2.18893
   A71        2.19394   0.00002  -0.00004   0.00009   0.00005   2.19399
   A72        1.92174   0.00001   0.00003   0.00001   0.00005   1.92178
   A73        2.17799   0.00000   0.00012   0.00001   0.00013   2.17812
   A74        2.18270  -0.00001  -0.00016  -0.00002  -0.00018   2.18252
   A75        1.85593   0.00002  -0.00005   0.00005   0.00001   1.85593
   A76        2.19080  -0.00003   0.00004  -0.00036  -0.00032   2.19048
   A77        2.20965   0.00001   0.00009   0.00044   0.00053   2.21018
   A78        1.94141  -0.00001   0.00003  -0.00006  -0.00003   1.94138
   A79        1.94151   0.00001  -0.00006   0.00008   0.00002   1.94153
   A80        1.92526   0.00000   0.00002  -0.00003  -0.00001   1.92525
   A81        1.88999   0.00000   0.00000   0.00003   0.00003   1.89002
   A82        1.87762   0.00000   0.00000  -0.00001  -0.00001   1.87762
   A83        1.88588   0.00000   0.00000  -0.00001  -0.00001   1.88587
   A84        1.95804   0.00000  -0.00009  -0.00013  -0.00022   1.95783
   A85        1.90778   0.00000  -0.00004   0.00007   0.00003   1.90781
   A86        1.90685  -0.00001   0.00004  -0.00003   0.00001   1.90687
   A87        1.91283   0.00000  -0.00004   0.00006   0.00002   1.91285
   A88        1.91970   0.00001   0.00012   0.00004   0.00016   1.91986
   A89        1.85578   0.00000   0.00001   0.00000   0.00001   1.85579
   A90        2.30158   0.00000  -0.00003  -0.00014  -0.00016   2.30141
   A91        2.15573   0.00001   0.00004   0.00014   0.00017   2.15590
   A92        1.82584  -0.00001  -0.00001   0.00000  -0.00002   1.82583
   A93        1.92218  -0.00001   0.00003   0.00001   0.00004   1.92222
   A94        2.24645   0.00001  -0.00002  -0.00001  -0.00003   2.24642
   A95        2.11450   0.00000  -0.00001   0.00000  -0.00001   2.11449
   A96        1.89762  -0.00001  -0.00002  -0.00005  -0.00007   1.89755
   A97        2.19169  -0.00001   0.00005  -0.00002   0.00002   2.19171
   A98        2.19378   0.00002  -0.00003   0.00007   0.00004   2.19382
   A99        1.92049   0.00001   0.00005   0.00004   0.00008   1.92057
   A100       2.18079   0.00000   0.00013   0.00001   0.00014   2.18093
   A101       2.18156  -0.00001  -0.00017  -0.00005  -0.00023   2.18133
   A102       1.85860   0.00001  -0.00004   0.00001  -0.00003   1.85857
   A103       2.22235  -0.00009  -0.00016  -0.00053  -0.00069   2.22167
   A104       2.18769   0.00008   0.00025   0.00058   0.00083   2.18853
   A105       1.76068  -0.00001  -0.00010   0.00007  -0.00002   1.76065
   A106       2.19639  -0.00004  -0.00036   0.00054   0.00017   2.19656
   A107       2.17604   0.00005   0.00033   0.00017   0.00050   2.17654
   A108       2.08714   0.00005   0.00018   0.00017   0.00035   2.08749
   A109       2.13015  -0.00002  -0.00014  -0.00001  -0.00014   2.13000
   A110       2.11148   0.00005   0.00005   0.00016   0.00021   2.11168
   A111       2.04144  -0.00004   0.00009  -0.00015  -0.00006   2.04138
   A112       2.37447   0.00005   0.00017   0.00175   0.00192   2.37639
   A113       2.15129   0.00001  -0.00009  -0.00001  -0.00010   2.15119
   A114       2.06747   0.00000   0.00009   0.00001   0.00010   2.06757
   A115       2.06330  -0.00001   0.00002  -0.00004  -0.00003   2.06327
   A116       1.98228  -0.00003   0.00030   0.00021   0.00051   1.98280
   A117       1.90642   0.00005  -0.00019   0.00018  -0.00001   1.90641
   A118       1.89662  -0.00001  -0.00005  -0.00007  -0.00012   1.89650
   A119       1.82146  -0.00002   0.00005  -0.00011  -0.00007   1.82139
   A120       1.95112   0.00003  -0.00011  -0.00001  -0.00011   1.95101
   A121       1.90339  -0.00001  -0.00001  -0.00021  -0.00022   1.90317
   A122       2.09372   0.00000  -0.00009   0.00030   0.00021   2.09394
   A123       2.03688  -0.00003  -0.00003  -0.00020  -0.00024   2.03664
   A124       2.15007   0.00003   0.00010  -0.00011  -0.00001   2.15006
   A125       2.13488   0.00005  -0.00007   0.00093   0.00087   2.13575
   A126       2.06300  -0.00002   0.00001  -0.00001   0.00000   2.06300
   A127       2.15994   0.00002  -0.00004  -0.00002  -0.00006   2.15989
   A128       2.03706   0.00000   0.00001   0.00014   0.00014   2.03721
   A129       1.91340   0.00000  -0.00003  -0.00004  -0.00007   1.91333
   A130       1.89722   0.00000   0.00007   0.00007   0.00014   1.89736
   A131       1.89995  -0.00004   0.00008  -0.00017  -0.00009   1.89986
   A132       1.91286   0.00000   0.00008   0.00000   0.00007   1.91293
   A133       1.93246   0.00003  -0.00017   0.00002  -0.00015   1.93230
   A134       1.90755   0.00002  -0.00002   0.00013   0.00011   1.90766
   A135       1.90334   0.00002  -0.00008   0.00009   0.00001   1.90335
   A136       1.90471   0.00000  -0.00001   0.00005   0.00004   1.90475
   A137       1.97626  -0.00002   0.00008  -0.00014  -0.00005   1.97620
   A138       1.87712   0.00000   0.00006   0.00003   0.00010   1.87721
   A139       1.89339   0.00000  -0.00008  -0.00005  -0.00013   1.89326
   A140       1.90650   0.00001   0.00002   0.00002   0.00004   1.90654
   A141       1.66543   0.00001   0.00039   0.00002   0.00040   1.66583
   A142       1.51425   0.00003   0.00045  -0.00018   0.00027   1.51453
   A143       1.64425  -0.00001   0.00030  -0.00006   0.00024   1.64450
   A144       1.63781   0.00002  -0.00008  -0.00027  -0.00035   1.63746
   A145       1.68729   0.00000   0.00020  -0.00030  -0.00010   1.68719
   A146       1.59490  -0.00003   0.00007  -0.00024  -0.00017   1.59473
   A147       1.51975   0.00000  -0.00002   0.00053   0.00050   1.52026
   A148       1.48807  -0.00004  -0.00044  -0.00032  -0.00076   1.48731
   A149       1.53243  -0.00002  -0.00047   0.00016  -0.00032   1.53212
   A150       1.63129   0.00002  -0.00037   0.00050   0.00013   1.63142
   A151       1.46560   0.00006   0.00007   0.00042   0.00049   1.46609
   A152       1.47117  -0.00004  -0.00031  -0.00026  -0.00057   1.47060
   A153       3.14857  -0.00002  -0.00071  -0.00243  -0.00315   3.14543
   A154       3.18518   0.00001   0.00036   0.00055   0.00091   3.18609
   A155       3.30324   0.00003   0.00031  -0.00025   0.00006   3.30329
   A156       3.15851   0.00002   0.00075  -0.00024   0.00051   3.15902
   A157       3.37821   0.00004   0.00034   0.00110   0.00144   3.37965
   A158       3.00613  -0.00001   0.00005  -0.00044  -0.00039   3.00574
   A159       3.07210   0.00002   0.00021   0.00016   0.00037   3.07247
   A160       3.28466  -0.00003   0.00035  -0.00057  -0.00021   3.28445
    D1        3.11372   0.00000   0.00015  -0.00017  -0.00002   3.11370
    D2        1.00837   0.00000   0.00016  -0.00025  -0.00010   1.00827
    D3       -1.01615   0.00000   0.00015  -0.00026  -0.00012  -1.01627
    D4        1.02314   0.00000   0.00015  -0.00016  -0.00001   1.02313
    D5       -1.08221   0.00000   0.00016  -0.00024  -0.00008  -1.08230
    D6       -3.10674   0.00000   0.00015  -0.00026  -0.00011  -3.10684
    D7       -1.08612   0.00000   0.00015  -0.00018  -0.00003  -1.08615
    D8        3.09171   0.00000   0.00016  -0.00027  -0.00011   3.09160
    D9        1.06719   0.00000   0.00015  -0.00028  -0.00013   1.06706
   D10       -2.14707  -0.00001   0.00008  -0.00110  -0.00102  -2.14810
   D11        1.00316   0.00002   0.00011  -0.00023  -0.00012   1.00304
   D12       -0.02533  -0.00001   0.00009  -0.00102  -0.00093  -0.02626
   D13        3.12491   0.00002   0.00012  -0.00014  -0.00003   3.12488
   D14        1.99040  -0.00001   0.00011  -0.00103  -0.00092   1.98947
   D15       -1.14255   0.00001   0.00014  -0.00015  -0.00002  -1.14257
   D16       -3.12957  -0.00003   0.00006  -0.00042  -0.00035  -3.12992
   D17        0.03009   0.00000  -0.00011  -0.00013  -0.00025   0.02984
   D18        0.00453  -0.00005   0.00004  -0.00118  -0.00114   0.00339
   D19       -3.11900  -0.00002  -0.00014  -0.00090  -0.00104  -3.12004
   D20        3.13206   0.00002   0.00008  -0.00019  -0.00011   3.13195
   D21       -0.02491   0.00001  -0.00008  -0.00009  -0.00017  -0.02508
   D22       -0.00290   0.00004   0.00011   0.00048   0.00059  -0.00231
   D23        3.12332   0.00002  -0.00005   0.00058   0.00053   3.12385
   D24       -0.00451   0.00005  -0.00016   0.00145   0.00128  -0.00322
   D25        3.08982   0.00004   0.00028   0.00096   0.00124   3.09107
   D26        3.12044   0.00002   0.00000   0.00119   0.00119   3.12163
   D27       -0.06841   0.00002   0.00044   0.00071   0.00115  -0.06726
   D28        0.00018  -0.00001  -0.00022   0.00042   0.00020   0.00038
   D29       -3.13711  -0.00001  -0.00016  -0.00001  -0.00017  -3.13729
   D30       -3.12601   0.00001  -0.00006   0.00032   0.00026  -3.12574
   D31        0.01989   0.00000   0.00000  -0.00011  -0.00011   0.01978
   D32        0.00260  -0.00002   0.00023  -0.00113  -0.00089   0.00170
   D33       -3.09131  -0.00002  -0.00023  -0.00067  -0.00090  -3.09221
   D34        3.13977  -0.00002   0.00018  -0.00068  -0.00051   3.13926
   D35        0.04586  -0.00001  -0.00029  -0.00022  -0.00051   0.04535
   D36        2.01509   0.00000  -0.00016   0.00078   0.00062   2.01571
   D37       -2.58550   0.00000   0.00006   0.00046   0.00053  -2.58497
   D38        0.41303   0.00003  -0.00029   0.00103   0.00074   0.41377
   D39       -1.05701  -0.00002  -0.00038   0.00062   0.00025  -1.05676
   D40       -1.18355  -0.00001   0.00038   0.00022   0.00060  -1.18296
   D41        0.49905   0.00000   0.00061  -0.00011   0.00050   0.49955
   D42       -2.78561   0.00003   0.00026   0.00046   0.00071  -2.78490
   D43        2.02753  -0.00003   0.00017   0.00006   0.00023   2.02776
   D44        1.06011   0.00001  -0.00008   0.00015   0.00006   1.06017
   D45       -3.09916   0.00000  -0.00007   0.00008   0.00001  -3.09915
   D46       -1.04590   0.00000  -0.00013   0.00007  -0.00006  -1.04596
   D47       -1.03862   0.00000  -0.00007   0.00003  -0.00004  -1.03867
   D48        1.08530   0.00000  -0.00006  -0.00004  -0.00010   1.08520
   D49        3.13855   0.00000  -0.00012  -0.00004  -0.00016   3.13839
   D50       -3.12862   0.00000  -0.00007   0.00003  -0.00004  -3.12867
   D51       -1.00470   0.00000  -0.00006  -0.00004  -0.00010  -1.00480
   D52        1.04855   0.00000  -0.00012  -0.00004  -0.00017   1.04839
   D53       -1.06942   0.00000   0.00058  -0.00105  -0.00047  -1.06989
   D54        1.05426   0.00000   0.00060  -0.00106  -0.00045   1.05381
   D55        3.13167  -0.00001   0.00052  -0.00115  -0.00062   3.13105
   D56        3.08330   0.00000   0.00056  -0.00098  -0.00042   3.08288
   D57       -1.07621   0.00000   0.00058  -0.00099  -0.00040  -1.07661
   D58        1.00120   0.00000   0.00050  -0.00108  -0.00057   1.00063
   D59        1.04872  -0.00001   0.00058  -0.00113  -0.00055   1.04817
   D60       -3.11079  -0.00001   0.00060  -0.00114  -0.00054  -3.11132
   D61       -1.03337  -0.00001   0.00052  -0.00122  -0.00071  -1.03408
   D62       -0.88691  -0.00001   0.00085   0.00254   0.00339  -0.88352
   D63        2.21180  -0.00001   0.00128   0.00171   0.00299   2.21480
   D64       -3.03170   0.00000   0.00075   0.00246   0.00321  -3.02850
   D65        0.06701  -0.00001   0.00117   0.00163   0.00281   0.06981
   D66        1.20246   0.00002   0.00092   0.00279   0.00372   1.20618
   D67       -1.98201   0.00001   0.00135   0.00197   0.00332  -1.97870
   D68        2.93334   0.00001   0.00064  -0.00091  -0.00027   2.93307
   D69       -0.16300   0.00002   0.00019  -0.00004   0.00016  -0.16284
   D70       -2.94851  -0.00002  -0.00056  -0.00005  -0.00061  -2.94912
   D71        0.14921  -0.00002  -0.00012  -0.00091  -0.00103   0.14819
   D72        0.03570  -0.00002  -0.00092  -0.00031  -0.00122   0.03448
   D73       -0.12197   0.00000  -0.00066  -0.00028  -0.00094  -0.12291
   D74        2.39545  -0.00006  -0.00142   0.00010  -0.00133   2.39413
   D75       -1.04582   0.00000   0.00013  -0.00004   0.00009  -1.04573
   D76        1.07734   0.00000   0.00008   0.00001   0.00010   1.07743
   D77        3.09981   0.00000   0.00009  -0.00002   0.00007   3.09988
   D78       -3.13476   0.00000   0.00011  -0.00006   0.00005  -3.13471
   D79       -1.01161   0.00000   0.00006   0.00000   0.00006  -1.01155
   D80        1.01086  -0.00001   0.00007  -0.00003   0.00004   1.01090
   D81        1.06247   0.00000   0.00012  -0.00002   0.00010   1.06257
   D82       -3.09756   0.00000   0.00007   0.00004   0.00011  -3.09745
   D83       -1.07509   0.00000   0.00008   0.00001   0.00009  -1.07500
   D84       -0.08445   0.00000   0.00007   0.00034   0.00041  -0.08404
   D85        3.03618  -0.00001  -0.00020   0.00036   0.00016   3.03634
   D86       -2.20564   0.00000   0.00010   0.00027   0.00037  -2.20527
   D87        0.91499  -0.00001  -0.00016   0.00028   0.00012   0.91511
   D88        2.04994   0.00001   0.00008   0.00032   0.00040   2.05035
   D89       -1.11261   0.00000  -0.00018   0.00033   0.00015  -1.11246
   D90        3.11804   0.00001  -0.00018   0.00036   0.00018   3.11822
   D91        0.01095   0.00000  -0.00006  -0.00005  -0.00011   0.01084
   D92       -0.00525   0.00001   0.00005   0.00035   0.00040  -0.00485
   D93       -3.11234   0.00000   0.00017  -0.00006   0.00010  -3.11223
   D94       -3.11898   0.00000   0.00014  -0.00023  -0.00009  -3.11908
   D95       -0.00656   0.00000  -0.00001  -0.00017  -0.00018  -0.00674
   D96        0.00678  -0.00001  -0.00006  -0.00022  -0.00028   0.00650
   D97        3.11921  -0.00001  -0.00021  -0.00016  -0.00037   3.11884
   D98        0.00179  -0.00002  -0.00002  -0.00036  -0.00038   0.00141
   D99       -2.90572  -0.00002  -0.00040  -0.00099  -0.00139  -2.90711
   D100       3.11185  -0.00001  -0.00013   0.00002  -0.00010   3.11175
   D101       0.20434  -0.00001  -0.00051  -0.00061  -0.00111   0.20323
   D102      -0.00604   0.00000   0.00005   0.00000   0.00006  -0.00598
   D103       3.09536  -0.00001  -0.00005   0.00003  -0.00002   3.09534
   D104      -3.11836   0.00000   0.00020  -0.00005   0.00015  -3.11821
   D105      -0.01696  -0.00001   0.00010  -0.00003   0.00007  -0.01689
   D106       0.00262   0.00001  -0.00002   0.00021   0.00019   0.00281
   D107       2.90683   0.00000   0.00036   0.00071   0.00107   2.90790
   D108      -3.09864   0.00001   0.00007   0.00019   0.00026  -3.09838
   D109      -0.19443   0.00001   0.00045   0.00068   0.00113  -0.19329
   D110      -0.57515   0.00000   0.00040  -0.00193  -0.00154  -0.57668
   D111      -2.09988  -0.00003  -0.00012  -0.00173  -0.00185  -2.10173
   D112       1.07176  -0.00002   0.00072  -0.00202  -0.00130   1.07046
   D113       2.70191   0.00001   0.00034  -0.00149  -0.00114   2.70076
   D114       2.84740   0.00000  -0.00004  -0.00260  -0.00264   2.84475
   D115       1.32266  -0.00003  -0.00055  -0.00240  -0.00296   1.31971
   D116      -1.78889  -0.00001   0.00028  -0.00269  -0.00240  -1.79129
   D117      -0.15873   0.00001  -0.00009  -0.00216  -0.00225  -0.16099
   D118      -1.05860   0.00000  -0.00009   0.00005  -0.00005  -1.05864
   D119       3.09908   0.00000   0.00005   0.00001   0.00006   3.09913
   D120       1.07499   0.00000   0.00003  -0.00001   0.00002   1.07501
   D121       1.04997   0.00000  -0.00011   0.00009  -0.00001   1.04996
   D122      -1.07554   0.00000   0.00003   0.00006   0.00009  -1.07545
   D123      -3.09962   0.00000   0.00002   0.00003   0.00005  -3.09957
   D124      -3.14070   0.00000  -0.00013   0.00012  -0.00001  -3.14072
   D125       1.01697   0.00000   0.00001   0.00008   0.00009   1.01706
   D126      -1.00711   0.00000   0.00000   0.00006   0.00005  -1.00706
   D127       0.29995  -0.00001  -0.00029  -0.00232  -0.00260   0.29734
   D128      -2.83063   0.00000   0.00032  -0.00196  -0.00165  -2.83227
   D129       2.42257   0.00000  -0.00042  -0.00228  -0.00270   2.41987
   D130      -0.70800   0.00000   0.00018  -0.00193  -0.00175  -0.70975
   D131      -1.82632   0.00000  -0.00037  -0.00222  -0.00259  -1.82891
   D132       1.32629   0.00001   0.00024  -0.00187  -0.00163   1.32466
   D133      -3.12284  -0.00002   0.00039   0.00011   0.00049  -3.12235
   D134       0.00759   0.00000   0.00032   0.00029   0.00060   0.00820
   D135       0.00926  -0.00003  -0.00013  -0.00020  -0.00033   0.00893
   D136       3.13969   0.00000  -0.00020  -0.00002  -0.00022   3.13947
   D137       3.12509   0.00001  -0.00037  -0.00016  -0.00053   3.12456
   D138      -0.00253   0.00001  -0.00029  -0.00014  -0.00043  -0.00296
   D139      -0.00803   0.00002   0.00009   0.00011   0.00021  -0.00782
   D140      -3.13564   0.00001   0.00018   0.00013   0.00031  -3.13533
   D141      -0.00711   0.00003   0.00012   0.00021   0.00034  -0.00677
   D142       2.95832   0.00004   0.00046   0.00069   0.00115   2.95947
   D143      -3.13852   0.00001   0.00019   0.00005   0.00023  -3.13829
   D144      -0.17310   0.00002   0.00052   0.00052   0.00105  -0.17205
   D145       0.00397   0.00000  -0.00002   0.00002  -0.00001   0.00397
   D146      -3.11026   0.00000  -0.00014   0.00020   0.00006  -3.11020
   D147       3.13157   0.00000  -0.00010   0.00000  -0.00010   3.13146
   D148       0.01733   0.00001  -0.00023   0.00019  -0.00004   0.01729
   D149       0.00183  -0.00001  -0.00006  -0.00014  -0.00020   0.00163
   D150      -2.96808   0.00000  -0.00034  -0.00046  -0.00080  -2.96888
   D151       3.11605  -0.00002   0.00007  -0.00032  -0.00026   3.11579
   D152       0.14614  -0.00001  -0.00021  -0.00065  -0.00086   0.14529
   D153      -1.46272   0.00000   0.00032  -0.00021   0.00012  -1.46261
   D154       0.19685   0.00001   0.00075  -0.00020   0.00056   0.19741
   D155       1.70636   0.00001   0.00066   0.00033   0.00098   1.70735
   D156      -3.10287  -0.00002   0.00039   0.00006   0.00046  -3.10241
   D157       1.47136   0.00000   0.00068   0.00027   0.00095   1.47231
   D158       3.13093   0.00002   0.00111   0.00028   0.00139   3.13233
   D159      -1.64274   0.00002   0.00101   0.00081   0.00182  -1.64092
   D160      -0.16878  -0.00002   0.00075   0.00054   0.00129  -0.16749
   D161       0.08764   0.00003   0.00113   0.00166   0.00279   0.09042
   D162      -2.50596   0.00001   0.00120   0.00036   0.00156  -2.50440
   D163       1.73973  -0.00002  -0.00045  -0.00133  -0.00178   1.73794
   D164       0.07223  -0.00002  -0.00085  -0.00133  -0.00218   0.07005
   D165      -1.44888  -0.00003  -0.00082  -0.00186  -0.00268  -1.45156
   D166      -2.91288   0.00001  -0.00055  -0.00157  -0.00212  -2.91501
   D167      -0.73041  -0.00001  -0.00016  -0.00294  -0.00311  -0.73351
   D168      -2.39790  -0.00002  -0.00056  -0.00294  -0.00350  -2.40141
   D169       2.36417  -0.00002  -0.00053  -0.00347  -0.00400   2.36017
   D170       0.90017   0.00002  -0.00026  -0.00318  -0.00345   0.89672
   D171       0.81913  -0.00001   0.00005  -0.00185  -0.00179   0.81734
   D172      -2.33982  -0.00001   0.00004  -0.00176  -0.00171  -2.34154
   D173       0.10470   0.00000  -0.00001   0.00104   0.00102   0.10572
   D174      -3.08896   0.00001   0.00039   0.00010   0.00050  -3.08846
   D175      -3.02019  -0.00001   0.00000   0.00094   0.00095  -3.01924
   D176       0.06934   0.00000   0.00041   0.00001   0.00042   0.06976
   D177      -1.15510  -0.00001  -0.00022  -0.00100  -0.00122  -1.15632
   D178       0.89086   0.00000  -0.00019  -0.00088  -0.00107   0.88979
   D179       3.01833  -0.00001  -0.00012  -0.00091  -0.00103   3.01730
   D180       1.96998   0.00000  -0.00024  -0.00091  -0.00115   1.96883
   D181      -2.26724   0.00000  -0.00021  -0.00079  -0.00100  -2.26824
   D182      -0.13978   0.00000  -0.00014  -0.00081  -0.00095  -0.14073
   D183       3.08426  -0.00001  -0.00033   0.00080   0.00046   3.08472
   D184       1.39214  -0.00001  -0.00057   0.00113   0.00056   1.39270
   D185      -1.60705  -0.00004  -0.00025   0.00057   0.00032  -1.60673
   D186      -0.14826   0.00001  -0.00016   0.00092   0.00076  -0.14750
   D187      -1.37134   0.00003  -0.00008   0.00064   0.00055  -1.37078
   D188       0.65379   0.00002   0.00003   0.00074   0.00077   0.65456
   D189       2.72849   0.00003  -0.00013   0.00055   0.00042   2.72891
   D190       1.82220   0.00002  -0.00049   0.00157   0.00108   1.82328
   D191      -2.43586   0.00001  -0.00038   0.00167   0.00129  -2.43457
   D192      -0.36116   0.00002  -0.00054   0.00148   0.00095  -0.36021
   D193       0.74457   0.00003  -0.00014   0.00079   0.00065   0.74522
   D194      -2.47080   0.00004  -0.00047   0.00066   0.00019  -2.47061
   D195      -1.32995   0.00000  -0.00009   0.00053   0.00044  -1.32951
   D196       1.73787   0.00001  -0.00043   0.00040  -0.00003   1.73784
   D197       2.89843   0.00001  -0.00005   0.00085   0.00080   2.89923
   D198      -0.31693   0.00002  -0.00039   0.00072   0.00033  -0.31660
   D199       0.90579  -0.00002   0.00047  -0.00151  -0.00104   0.90475
   D200      -2.15704  -0.00003   0.00083  -0.00136  -0.00054  -2.15758
   D201       0.00169   0.00000   0.00065   0.00081   0.00145   0.00314
   D202      -2.90234  -0.00004   0.00077   0.00026   0.00103  -2.90131
   D203       3.06690   0.00001   0.00029   0.00069   0.00098   3.06788
   D204       0.16287  -0.00003   0.00041   0.00014   0.00056   0.16343
   D205       2.11860  -0.00001  -0.00016   0.00126   0.00110   2.11970
   D206      -2.65308   0.00002   0.00026   0.00110   0.00137  -2.65172
   D207       0.48087   0.00000  -0.00047   0.00127   0.00079   0.48166
   D208      -1.16164  -0.00002  -0.00013   0.00078   0.00065  -1.16099
   D209      -2.48480   0.00002  -0.00102  -0.00224  -0.00326  -2.48806
   D210      -0.39419   0.00001  -0.00090  -0.00223  -0.00313  -0.39732
   D211       1.68214   0.00001  -0.00084  -0.00213  -0.00297   1.67917
   D212       0.89111  -0.00002  -0.00090  -0.00276  -0.00366   0.88745
   D213       2.98173  -0.00002  -0.00078  -0.00274  -0.00353   2.97820
   D214      -1.22513  -0.00003  -0.00072  -0.00265  -0.00337  -1.22850
         Item               Value     Threshold  Converged?
 Maximum Force            0.000207     0.000450     YES
 RMS     Force            0.000026     0.000300     YES
 Maximum Displacement     0.011605     0.001800     NO 
 RMS     Displacement     0.002258     0.001200     NO 
 Predicted change in Energy=-1.753308D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.816459   -2.724302   -3.551174
      2          6           0       -3.147368   -1.327324   -3.623733
      3          6           0       -1.917001   -1.192626   -2.768910
      4          6           0       -1.583566   -0.309953   -1.752345
      5          7           0       -0.798224   -2.031218   -2.899826
      6          6           0        0.151081   -1.639722   -1.987334
      7          7           0       -0.290419   -0.594247   -1.271910
      8          6           0       -5.094709   -1.108455   -0.169156
      9          6           0       -5.826744   -0.076585    0.716979
     10          6           0       -5.274349    1.361141    0.550922
     11          6           0       -3.803675    1.433556    0.955109
     12          8           0       -3.419466    0.962069    2.077655
     13          8           0       -2.954113    1.957626    0.068636
     14          6           0       -1.990586   -4.249759    3.027757
     15          6           0       -0.672120   -3.879919    3.739054
     16          6           0        0.081357   -2.769220    3.055216
     17          6           0       -0.125366   -2.071732    1.874618
     18          7           0        1.241012   -2.196983    3.606151
     19          6           0        1.681382   -1.197335    2.773397
     20          7           0        0.873837   -1.095566    1.708316
     21          6           0        4.985194   -3.696921   -1.380266
     22          6           0        5.312274   -2.338062   -2.035814
     23          6           0        4.301431   -1.279905   -1.684449
     24          6           0        3.347853   -1.207808   -0.679270
     25          7           0        4.146981   -0.085231   -2.405513
     26          6           0        3.127904    0.645652   -1.836835
     27          7           0        2.622514   -0.012112   -0.786707
     28          1           0       -4.719316   -2.744909   -4.172690
     29          1           0       -4.104150   -2.966952   -2.522151
     30          1           0       -3.149423   -3.517644   -3.916227
     31          1           0       -3.863066   -0.564173   -3.299648
     32          1           0       -2.903081   -1.098082   -4.672220
     33          1           0       -2.182262    0.485516   -1.332013
     34          1           0       -0.713242   -2.803046   -3.548070
     35          1           0        1.110957   -2.117344   -1.880940
     36          1           0       -4.028426   -1.155944    0.084818
     37          1           0       -5.183489   -0.844236   -1.232556
     38          1           0       -5.521803   -2.111462   -0.034165
     39          1           0       -6.899240   -0.077254    0.475407
     40          1           0       -5.726513   -0.363606    1.770950
     41          1           0       -5.379592    1.709162   -0.483137
     42          1           0       -5.844905    2.041742    1.198665
     43          1           0       -2.669042   -3.389789    2.982433
     44          1           0       -2.498849   -5.054999    3.569696
     45          1           0       -1.806053   -4.598375    2.003866
     46          1           0       -0.896491   -3.579888    4.773786
     47          1           0       -0.032434   -4.773414    3.805947
     48          1           0       -0.923860   -2.181059    1.160093
     49          1           0        1.664300   -2.461683    4.486573
     50          1           0        2.529264   -0.562226    2.969972
     51          1           0        4.979477   -3.619035   -0.286272
     52          1           0        4.005504   -4.068686   -1.703972
     53          1           0        5.739153   -4.442954   -1.654977
     54          1           0        5.352694   -2.461525   -3.128228
     55          1           0        6.317157   -2.017030   -1.723412
     56          1           0        3.129794   -1.924272    0.095235
     57          1           0        4.687137    0.186729   -3.217217
     58          1           0        2.771432    1.595592   -2.200946
     59          8           0       -0.834292    1.277840    1.128582
     60          1           0       -1.273123    0.934012    1.938580
     61          1           0       -1.688206    1.664053    0.581259
     62          6           0        2.761958    2.724423    1.616347
     63          8           0        2.157366    1.609716    1.628432
     64          7           0        2.134004    3.885186    1.266985
     65          6           0        0.692385    3.972707    1.002891
     66          6           0        0.289507    3.458206   -0.386421
     67          8           0        0.806754    2.383222   -0.843682
     68          7           0       -0.677740    4.141690   -1.027565
     69          1           0        0.156183    3.317298    1.702030
     70          1           0        0.369114    5.006198    1.162826
     71          1           0        2.680205    4.737575    1.230694
     72          1           0       -1.080526    4.950464   -0.565224
     73          6           0       -1.388893    3.634912   -2.218099
     74          1           0       -1.577868    4.459851   -2.912326
     75          1           0       -0.765353    2.882431   -2.704536
     76          1           0       -2.330654    3.173610   -1.898540
     77          6           0        4.221663    2.825394    2.015034
     78          1           0        4.318966    2.586805    3.080846
     79          1           0        4.798457    2.081740    1.456237
     80          1           0        4.648940    3.818086    1.841369
     81         12           0        0.817463    0.528843    0.282549
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0973799      0.0737604      0.0668585
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.5883459081 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32546 LenP2D=  116686.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000508   -0.000104    0.000092 Ang=  -0.06 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347291     A.U. after    9 cycles
            NFock=  9  Conv=0.37D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32546 LenP2D=  116686.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000081    0.000015180    0.000009061
      3        6          -0.000003700   -0.000012210   -0.000015639
      4        6          -0.000004887    0.000003057   -0.000045342
      5        7          -0.000014796   -0.000008779    0.000033060
      6        6           0.000013852    0.000023913   -0.000098509
      7        7           0.000029758   -0.000028774    0.000082208
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000017533   -0.000011843   -0.000014378
     10        6          -0.000032927    0.000004326   -0.000040326
     11        6           0.000059043    0.000007514    0.000129786
     12        8           0.000074608    0.000016755   -0.000008419
     13        8          -0.000147127   -0.000033925   -0.000070969
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000002236    0.000001605    0.000000619
     16        6           0.000016812    0.000006420   -0.000037312
     17        6           0.000011108   -0.000051704    0.000050917
     18        7          -0.000016433    0.000036685   -0.000029506
     19        6           0.000008034   -0.000032543    0.000098465
     20        7           0.000018129    0.000074510   -0.000122057
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000005264    0.000001209   -0.000008102
     23        6           0.000032841   -0.000048597    0.000070783
     24        6          -0.000071869    0.000011545   -0.000057024
     25        7           0.000032114    0.000059967    0.000014143
     26        6          -0.000043772   -0.000013809   -0.000104533
     27        7           0.000149696   -0.000001480    0.000118916
     28        1           0.000000084   -0.000000998    0.000001378
     29        1           0.000001313   -0.000000779   -0.000000103
     30        1          -0.000001042    0.000001156    0.000001417
     31        1          -0.000007088    0.000004578    0.000004414
     32        1           0.000003517   -0.000004632   -0.000003088
     33        1          -0.000011285    0.000008463   -0.000014424
     34        1          -0.000006710   -0.000011592    0.000007960
     35        1           0.000004363    0.000002023    0.000002716
     36        1          -0.000002151   -0.000003538   -0.000007317
     37        1          -0.000004305    0.000001988   -0.000001786
     38        1          -0.000000554   -0.000002199    0.000001140
     39        1          -0.000005378    0.000000850    0.000001344
     40        1           0.000009800   -0.000008622    0.000009724
     41        1          -0.000002608    0.000005460    0.000003284
     42        1          -0.000001375   -0.000013362    0.000008321
     43        1          -0.000001218    0.000001801   -0.000000101
     44        1           0.000000098   -0.000001334   -0.000002073
     45        1           0.000002755   -0.000000718    0.000001142
     46        1          -0.000003558    0.000001136    0.000000949
     47        1           0.000002090   -0.000001634    0.000000141
     48        1          -0.000009061    0.000000552    0.000002427
     49        1          -0.000009349    0.000009219    0.000000270
     50        1           0.000001481   -0.000005706   -0.000021562
     51        1           0.000003090   -0.000003678   -0.000000517
     52        1           0.000004227    0.000002546   -0.000001982
     53        1           0.000001669    0.000001264    0.000001275
     54        1           0.000004582   -0.000000216   -0.000004480
     55        1           0.000003560    0.000000121   -0.000003856
     56        1          -0.000004536    0.000006597   -0.000000889
     57        1           0.000001932    0.000010417   -0.000000886
     58        1           0.000000969   -0.000005659    0.000029725
     59        8          -0.000086415   -0.000149803   -0.000042154
     60        1          -0.000082152    0.000003849    0.000002880
     61        1           0.000181773    0.000133392   -0.000012359
     62        6           0.000000524    0.000090703    0.000033479
     63        8           0.000022991   -0.000043817    0.000001397
     64        7          -0.000050510   -0.000036556    0.000035508
     65        6           0.000037776   -0.000001632   -0.000006726
     66        6           0.000026107    0.000041491    0.000020220
     67        8           0.000005789    0.000009017   -0.000071814
     68        7          -0.000036627    0.000023289   -0.000062083
     69        1          -0.000019067   -0.000001180   -0.000017267
     70        1          -0.000005488    0.000002391    0.000000384
     71        1          -0.000007162   -0.000002120   -0.000028189
     72        1           0.000018021   -0.000003312    0.000018517
     73        6          -0.000017195   -0.000039592    0.000055395
     74        1           0.000025951   -0.000000050    0.000005731
     75        1           0.000015443   -0.000009139    0.000004099
     76        1           0.000000012    0.000017632   -0.000027584
     77        6           0.000006839   -0.000016950   -0.000002830
     78        1           0.000008152   -0.000000684    0.000003796
     79        1           0.000001116    0.000002404   -0.000004998
     80        1          -0.000009505    0.000002765    0.000009045
     81       12          -0.000113390   -0.000050524    0.000101163
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000181773 RMS     0.000038176

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000122525 RMS     0.000018410
 Search for a local minimum.
 Step number  14 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14
 DE= -1.84D-06 DEPred=-1.75D-06 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 1.98D-02 DXNew= 7.4114D-01 5.9391D-02
 Trust test= 1.05D+00 RLast= 1.98D-02 DXMaxT set to 4.41D-01
 ITU=  1  1  1  1  1  1  1  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00170   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00328   0.00350   0.00397   0.00494   0.00527
     Eigenvalues ---    0.00558   0.00685   0.00753   0.00777   0.00880
     Eigenvalues ---    0.00972   0.01137   0.01174   0.01303   0.01305
     Eigenvalues ---    0.01359   0.01377   0.01400   0.01451   0.01510
     Eigenvalues ---    0.01552   0.01731   0.01813   0.01826   0.01838
     Eigenvalues ---    0.01849   0.01914   0.01939   0.02003   0.02032
     Eigenvalues ---    0.02091   0.02111   0.02140   0.02213   0.02270
     Eigenvalues ---    0.02273   0.02288   0.02503   0.02707   0.02967
     Eigenvalues ---    0.03122   0.03398   0.03562   0.03752   0.04003
     Eigenvalues ---    0.04054   0.04096   0.04252   0.04415   0.04516
     Eigenvalues ---    0.04805   0.05183   0.05346   0.05364   0.05378
     Eigenvalues ---    0.05388   0.05394   0.05438   0.05448   0.05472
     Eigenvalues ---    0.05511   0.05513   0.05531   0.05751   0.05942
     Eigenvalues ---    0.06083   0.06692   0.06898   0.06934   0.07250
     Eigenvalues ---    0.07437   0.07474   0.07662   0.07873   0.08032
     Eigenvalues ---    0.08284   0.09022   0.09199   0.09284   0.09365
     Eigenvalues ---    0.09484   0.09568   0.09651   0.10083   0.10789
     Eigenvalues ---    0.11362   0.11795   0.12276   0.12398   0.12728
     Eigenvalues ---    0.12824   0.12953   0.13029   0.13750   0.14489
     Eigenvalues ---    0.15121   0.15745   0.15959   0.15980   0.15986
     Eigenvalues ---    0.15987   0.15993   0.15993   0.15997   0.15998
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16003   0.16007
     Eigenvalues ---    0.16012   0.16030   0.16041   0.16240   0.16468
     Eigenvalues ---    0.16746   0.17650   0.18491   0.20843   0.21333
     Eigenvalues ---    0.21556   0.21742   0.21972   0.22156   0.22632
     Eigenvalues ---    0.22759   0.22830   0.23081   0.23342   0.23501
     Eigenvalues ---    0.23614   0.24292   0.24491   0.24712   0.24725
     Eigenvalues ---    0.24992   0.25122   0.25627   0.27223   0.27695
     Eigenvalues ---    0.27977   0.28099   0.28206   0.28325   0.29497
     Eigenvalues ---    0.30569   0.30780   0.31022   0.31445   0.31616
     Eigenvalues ---    0.31726   0.33596   0.33628   0.33641   0.33686
     Eigenvalues ---    0.33692   0.33757   0.33761   0.33770   0.33803
     Eigenvalues ---    0.33861   0.33973   0.33981   0.34004   0.34029
     Eigenvalues ---    0.34044   0.34058   0.34077   0.34093   0.34101
     Eigenvalues ---    0.34125   0.34165   0.34173   0.34175   0.34216
     Eigenvalues ---    0.34249   0.34257   0.34263   0.34285   0.34334
     Eigenvalues ---    0.34607   0.35078   0.35536   0.36024   0.36293
     Eigenvalues ---    0.36310   0.36322   0.36357   0.36487   0.38963
     Eigenvalues ---    0.39476   0.39821   0.42348   0.42517   0.42691
     Eigenvalues ---    0.45073   0.45190   0.45264   0.45501   0.45596
     Eigenvalues ---    0.45608   0.45699   0.45731   0.48713   0.48842
     Eigenvalues ---    0.48958   0.48979   0.49947   0.54645   0.54929
     Eigenvalues ---    0.55363   0.55593   0.56036   0.71201   0.71469
     Eigenvalues ---    0.743651000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-4.69542678D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.12910    0.14774   -0.23519   -0.18760    0.14595
 Iteration  1 RMS(Cart)=  0.00253553 RMS(Int)=  0.00000228
 Iteration  2 RMS(Cart)=  0.00000319 RMS(Int)=  0.00000050
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000050
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00000   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00000   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387  -0.00002   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843  -0.00001   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722  -0.00001   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478   0.00001   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00000   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729   0.00001   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00000   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231  -0.00001   0.00000   0.00000   0.00000   2.81231
    R1        2.93029   0.00000   0.00004  -0.00002   0.00002   2.93031
    R2        2.07169   0.00000  -0.00001   0.00000   0.00000   2.07169
    R3        2.07055   0.00000   0.00001  -0.00001   0.00000   2.07055
    R4        2.07663   0.00000   0.00000   0.00001   0.00000   2.07663
    R5        2.84256   0.00001   0.00000   0.00001   0.00001   2.84257
    R6        2.06979   0.00000  -0.00002   0.00001  -0.00001   2.06979
    R7        2.08003   0.00000   0.00001  -0.00001   0.00000   2.08003
    R8        2.62100   0.00001   0.00004  -0.00002   0.00002   2.62102
    R9        2.65373   0.00000   0.00003  -0.00001   0.00002   2.65375
   R10        2.66168   0.00000  -0.00002   0.00001  -0.00002   2.66166
   R11        2.04220   0.00001   0.00000   0.00000   0.00000   2.04220
   R12        2.59594   0.00003  -0.00003   0.00000  -0.00003   2.59592
   R13        1.91149   0.00000   0.00000  -0.00001  -0.00001   1.91148
   R14        2.53517  -0.00003  -0.00002  -0.00002  -0.00004   2.53513
   R15        2.03600   0.00000   0.00001  -0.00002  -0.00001   2.03599
   R16        4.18525  -0.00003  -0.00048  -0.00076  -0.00124   4.18401
   R17        2.91892   0.00001  -0.00001   0.00008   0.00006   2.91898
   R18        2.07330   0.00000  -0.00001  -0.00001  -0.00002   2.07327
   R19        2.07742   0.00000   0.00000   0.00000  -0.00001   2.07741
   R20        2.07582   0.00000  -0.00001   0.00001   0.00000   2.07582
   R21        2.92741  -0.00001  -0.00012  -0.00002  -0.00014   2.92727
   R22        2.07750   0.00001   0.00002   0.00001   0.00003   2.07753
   R23        2.07292  -0.00001   0.00000  -0.00003  -0.00003   2.07289
   R24        2.88547   0.00003   0.00004   0.00011   0.00015   2.88561
   R25        2.07136   0.00000   0.00000   0.00002   0.00002   2.07138
   R26        2.07726   0.00000   0.00003   0.00001   0.00005   2.07730
   R27        2.41266   0.00002   0.00006   0.00010   0.00015   2.41281
   R28        2.52279  -0.00008  -0.00007  -0.00020  -0.00027   2.52253
   R29        4.06485  -0.00007  -0.00012  -0.00159  -0.00171   4.06314
   R30        2.63987   0.00012   0.00054   0.00157   0.00212   2.64198
   R31        2.91599   0.00000   0.00004  -0.00004   0.00000   2.91599
   R32        2.07174   0.00000   0.00000   0.00000   0.00000   2.07174
   R33        2.07047   0.00000   0.00000   0.00000   0.00000   2.07047
   R34        2.07348   0.00000   0.00000   0.00000   0.00000   2.07349
   R35        2.84654   0.00001   0.00006  -0.00007  -0.00001   2.84653
   R36        2.07958   0.00000   0.00000   0.00001   0.00000   2.07959
   R37        2.08042   0.00000   0.00000   0.00001   0.00001   2.08043
   R38        2.62055   0.00004   0.00000   0.00001   0.00001   2.62056
   R39        2.65625  -0.00002   0.00008  -0.00001   0.00008   2.65632
   R40        2.65838  -0.00002   0.00000  -0.00005  -0.00005   2.65833
   R41        2.03538   0.00001   0.00000   0.00001   0.00001   2.03539
   R42        2.59568   0.00005   0.00001   0.00003   0.00003   2.59571
   R43        1.91262   0.00000   0.00000   0.00001   0.00000   1.91263
   R44        2.53314  -0.00003  -0.00004  -0.00003  -0.00007   2.53307
   R45        2.03609   0.00001   0.00002   0.00001   0.00002   2.03612
   R46        4.08578   0.00008   0.00050   0.00017   0.00066   4.08645
   R47        2.91730   0.00000   0.00003   0.00000   0.00003   2.91733
   R48        2.07261   0.00000  -0.00001   0.00001   0.00000   2.07261
   R49        2.07249   0.00000   0.00000  -0.00001   0.00000   2.07249
   R50        2.07051   0.00000   0.00000   0.00000   0.00000   2.07051
   R51        2.84399   0.00001   0.00001  -0.00005  -0.00003   2.84396
   R52        2.07891   0.00000   0.00000   0.00000  -0.00001   2.07890
   R53        2.07908   0.00000  -0.00002   0.00002   0.00000   2.07908
   R54        2.62182   0.00005   0.00001  -0.00001   0.00000   2.62182
   R55        2.65305  -0.00005   0.00007  -0.00005   0.00003   2.65308
   R56        2.65057  -0.00001  -0.00001  -0.00002  -0.00003   2.65055
   R57        2.03594   0.00001  -0.00001   0.00000  -0.00001   2.03593
   R58        2.60213   0.00006   0.00002   0.00008   0.00010   2.60223
   R59        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R60        2.52888  -0.00004  -0.00006  -0.00008  -0.00014   2.52874
   R61        2.03708   0.00001   0.00001   0.00000   0.00002   2.03710
   R62        4.09428   0.00012   0.00118   0.00091   0.00209   4.09637
   R63        1.85818   0.00000  -0.00005   0.00002  -0.00003   1.85815
   R64        2.05093  -0.00009  -0.00034  -0.00076  -0.00110   2.04983
   R65        3.78184   0.00006  -0.00008   0.00015   0.00007   3.78192
   R66        2.39649  -0.00006  -0.00008  -0.00014  -0.00022   2.39627
   R67        2.57984   0.00002   0.00013   0.00007   0.00020   2.58004
   R68        2.86584   0.00001  -0.00007   0.00008   0.00001   2.86585
   R69        4.12940  -0.00001  -0.00025   0.00030   0.00005   4.12945
   R70        2.77453  -0.00004  -0.00002   0.00004   0.00002   2.77455
   R71        1.91434   0.00000   0.00001  -0.00003  -0.00002   1.91432
   R72        2.90134  -0.00001   0.00001   0.00009   0.00010   2.90144
   R73        2.07515   0.00002   0.00000   0.00006   0.00006   2.07521
   R74        2.06853   0.00000   0.00005  -0.00004   0.00001   2.06854
   R75        2.41429  -0.00002  -0.00006  -0.00005  -0.00011   2.41417
   R76        2.54502   0.00000  -0.00007   0.00010   0.00003   2.54506
   R77        4.09998  -0.00004  -0.00058   0.00019  -0.00039   4.09959
   R78        1.91797  -0.00001  -0.00001  -0.00003  -0.00003   1.91793
   R79        2.79011   0.00001  -0.00003   0.00012   0.00009   2.79020
   R80        2.06853   0.00000   0.00001  -0.00004  -0.00003   2.06849
   R81        2.06288   0.00000   0.00001   0.00001   0.00002   2.06289
   R82        2.07167   0.00001   0.00001   0.00004   0.00005   2.07172
   R83        2.07212   0.00000   0.00001   0.00000   0.00001   2.07213
   R84        2.06834   0.00000  -0.00001   0.00000  -0.00001   2.06832
   R85        2.06851  -0.00001   0.00000  -0.00001  -0.00001   2.06850
    A1        1.92385   0.00000  -0.00003  -0.00002  -0.00005   1.92380
    A2        1.93559   0.00000   0.00003  -0.00003   0.00000   1.93559
    A3        1.95297   0.00000  -0.00001   0.00002   0.00000   1.95297
    A4        1.88813   0.00000   0.00000   0.00001   0.00001   1.88813
    A5        1.87339   0.00000   0.00002   0.00000   0.00002   1.87341
    A6        1.88755   0.00000   0.00000   0.00002   0.00002   1.88757
    A7        1.98998   0.00000   0.00004   0.00000   0.00004   1.99003
    A8        1.90913   0.00000  -0.00003   0.00002  -0.00001   1.90911
    A9        1.90495   0.00000   0.00001  -0.00005  -0.00004   1.90491
   A10        1.87961   0.00001  -0.00004   0.00011   0.00007   1.87968
   A11        1.91893  -0.00001   0.00001  -0.00008  -0.00007   1.91886
   A12        1.85643   0.00000   0.00001   0.00000   0.00001   1.85643
   A13        2.30520   0.00004   0.00006   0.00013   0.00019   2.30539
   A14        2.14741  -0.00004  -0.00006  -0.00011  -0.00017   2.14724
   A15        1.83055   0.00000   0.00000  -0.00002  -0.00002   1.83053
   A16        1.92012  -0.00002  -0.00004  -0.00002  -0.00005   1.92007
   A17        2.23996   0.00001   0.00017   0.00003   0.00020   2.24016
   A18        2.12295   0.00001  -0.00012  -0.00001  -0.00013   2.12282
   A19        1.89488   0.00001  -0.00001   0.00006   0.00005   1.89493
   A20        2.19240  -0.00001   0.00001  -0.00008  -0.00007   2.19233
   A21        2.19580   0.00001   0.00000   0.00002   0.00002   2.19581
   A22        1.92720  -0.00002   0.00000  -0.00007  -0.00007   1.92713
   A23        2.15907   0.00001   0.00004   0.00002   0.00006   2.15913
   A24        2.19691   0.00001  -0.00004   0.00005   0.00001   2.19692
   A25        1.85203   0.00003   0.00004   0.00005   0.00009   1.85212
   A26        2.20970  -0.00001   0.00009   0.00023   0.00031   2.21001
   A27        2.22037  -0.00002  -0.00009  -0.00025  -0.00034   2.22004
   A28        1.93554  -0.00001  -0.00005  -0.00012  -0.00017   1.93537
   A29        1.93490   0.00000   0.00001   0.00002   0.00003   1.93493
   A30        1.93394   0.00000  -0.00001   0.00004   0.00004   1.93397
   A31        1.88895   0.00001   0.00006   0.00009   0.00014   1.88909
   A32        1.88588   0.00000   0.00000   0.00001   0.00001   1.88590
   A33        1.88276   0.00000  -0.00001  -0.00003  -0.00004   1.88272
   A34        1.97090  -0.00001  -0.00006  -0.00005  -0.00011   1.97079
   A35        1.91333   0.00001   0.00007   0.00003   0.00009   1.91342
   A36        1.91040   0.00000  -0.00007  -0.00009  -0.00016   1.91024
   A37        1.90168   0.00001   0.00001   0.00009   0.00010   1.90178
   A38        1.88941   0.00000   0.00005  -0.00001   0.00004   1.88946
   A39        1.87561   0.00000   0.00000   0.00003   0.00004   1.87564
   A40        1.93809  -0.00002  -0.00001   0.00007   0.00006   1.93815
   A41        1.94074   0.00000   0.00003   0.00006   0.00009   1.94083
   A42        1.90327   0.00001   0.00004   0.00018   0.00022   1.90349
   A43        1.90407   0.00000  -0.00007  -0.00008  -0.00015   1.90392
   A44        1.89081   0.00001   0.00007  -0.00005   0.00001   1.89082
   A45        1.88545  -0.00001  -0.00006  -0.00018  -0.00024   1.88520
   A46        2.10026  -0.00003  -0.00008  -0.00013  -0.00021   2.10005
   A47        2.04404   0.00004  -0.00002   0.00009   0.00007   2.04411
   A48        2.13803  -0.00001   0.00012   0.00005   0.00017   2.13819
   A49        1.82167   0.00002  -0.00014   0.00032   0.00018   1.82184
   A50        1.82400   0.00002   0.00010  -0.00026  -0.00016   1.82384
   A51        1.93887   0.00000   0.00002   0.00005   0.00007   1.93895
   A52        1.92252   0.00000   0.00004  -0.00008  -0.00004   1.92248
   A53        1.94185   0.00000  -0.00001  -0.00001  -0.00002   1.94183
   A54        1.88585   0.00000  -0.00001   0.00001   0.00000   1.88586
   A55        1.89096   0.00000  -0.00002   0.00000  -0.00001   1.89095
   A56        1.88186   0.00000  -0.00003   0.00003   0.00000   1.88186
   A57        1.97671   0.00002   0.00005  -0.00007  -0.00002   1.97669
   A58        1.90135  -0.00001   0.00001   0.00002   0.00003   1.90137
   A59        1.90706   0.00000  -0.00004   0.00004   0.00000   1.90706
   A60        1.90478   0.00000  -0.00001   0.00003   0.00002   1.90480
   A61        1.91280  -0.00001   0.00002  -0.00005  -0.00003   1.91277
   A62        1.85731   0.00000  -0.00004   0.00004   0.00000   1.85731
   A63        2.32238   0.00002   0.00001  -0.00005  -0.00004   2.32234
   A64        2.13521  -0.00002   0.00003  -0.00002   0.00001   2.13522
   A65        1.82545   0.00000  -0.00004   0.00006   0.00003   1.82548
   A66        1.92173  -0.00001   0.00001  -0.00006  -0.00005   1.92168
   A67        2.24496   0.00000   0.00002   0.00001   0.00002   2.24498
   A68        2.11599   0.00001  -0.00003   0.00005   0.00002   2.11602
   A69        1.89985   0.00000   0.00001  -0.00006  -0.00005   1.89981
   A70        2.18893  -0.00001  -0.00003  -0.00002  -0.00005   2.18888
   A71        2.19399   0.00001   0.00002   0.00007   0.00009   2.19409
   A72        1.92178  -0.00001  -0.00001   0.00000  -0.00001   1.92177
   A73        2.17812  -0.00001   0.00009  -0.00006   0.00004   2.17815
   A74        2.18252   0.00002  -0.00009   0.00005  -0.00004   2.18249
   A75        1.85593   0.00002   0.00003   0.00006   0.00009   1.85602
   A76        2.19048  -0.00004  -0.00006  -0.00025  -0.00031   2.19018
   A77        2.21018   0.00002   0.00015   0.00028   0.00044   2.21062
   A78        1.94138  -0.00001  -0.00001  -0.00004  -0.00005   1.94133
   A79        1.94153   0.00001   0.00000   0.00005   0.00005   1.94158
   A80        1.92525   0.00000   0.00000  -0.00002  -0.00002   1.92523
   A81        1.89002   0.00000   0.00001   0.00002   0.00003   1.89005
   A82        1.87762   0.00000  -0.00001   0.00001   0.00000   1.87761
   A83        1.88587   0.00000   0.00001  -0.00002  -0.00001   1.88586
   A84        1.95783   0.00002  -0.00006  -0.00009  -0.00015   1.95768
   A85        1.90781   0.00000   0.00002   0.00003   0.00005   1.90786
   A86        1.90687  -0.00001  -0.00003   0.00001  -0.00002   1.90685
   A87        1.91285   0.00000   0.00001   0.00005   0.00006   1.91291
   A88        1.91986  -0.00001   0.00008  -0.00001   0.00007   1.91993
   A89        1.85579   0.00000  -0.00002   0.00002   0.00001   1.85580
   A90        2.30141   0.00000  -0.00006  -0.00014  -0.00020   2.30121
   A91        2.15590   0.00000   0.00006   0.00014   0.00019   2.15610
   A92        1.82583   0.00000   0.00000   0.00000   0.00000   1.82583
   A93        1.92222  -0.00001  -0.00001   0.00000  -0.00002   1.92220
   A94        2.24642   0.00001   0.00003  -0.00002   0.00000   2.24642
   A95        2.11449   0.00001  -0.00001   0.00003   0.00001   2.11451
   A96        1.89755   0.00000  -0.00004   0.00000  -0.00004   1.89751
   A97        2.19171  -0.00001   0.00001  -0.00004  -0.00003   2.19169
   A98        2.19382   0.00001   0.00003   0.00003   0.00006   2.19389
   A99        1.92057  -0.00001   0.00002  -0.00003   0.00000   1.92057
   A100       2.18093  -0.00002   0.00006  -0.00005   0.00002   2.18095
   A101       2.18133   0.00003  -0.00008   0.00006  -0.00002   2.18131
   A102       1.85857   0.00002   0.00002   0.00003   0.00006   1.85863
   A103       2.22167  -0.00007  -0.00021  -0.00060  -0.00081   2.22086
   A104       2.18853   0.00005   0.00030   0.00058   0.00088   2.18941
   A105       1.76065   0.00001   0.00001   0.00007   0.00008   1.76074
   A106       2.19656   0.00000   0.00001  -0.00022  -0.00021   2.19635
   A107       2.17654  -0.00003   0.00023  -0.00036  -0.00013   2.17641
   A108       2.08749   0.00000   0.00021   0.00033   0.00054   2.08803
   A109       2.13000  -0.00001  -0.00001  -0.00022  -0.00023   2.12978
   A110       2.11168   0.00004   0.00009   0.00020   0.00028   2.11197
   A111       2.04138  -0.00003  -0.00007   0.00002  -0.00006   2.04132
   A112       2.37639  -0.00001   0.00040   0.00073   0.00112   2.37751
   A113       2.15119   0.00002  -0.00009   0.00001  -0.00008   2.15111
   A114       2.06757  -0.00001   0.00011  -0.00004   0.00007   2.06764
   A115       2.06327  -0.00001  -0.00002   0.00003   0.00001   2.06328
   A116       1.98280  -0.00006   0.00014   0.00000   0.00013   1.98293
   A117       1.90641   0.00004   0.00002   0.00004   0.00006   1.90647
   A118       1.89650   0.00000  -0.00005   0.00002  -0.00003   1.89647
   A119       1.82139   0.00001  -0.00008   0.00021   0.00013   1.82153
   A120       1.95101   0.00002   0.00003  -0.00015  -0.00013   1.95088
   A121       1.90317  -0.00001  -0.00006  -0.00012  -0.00018   1.90299
   A122       2.09394   0.00001   0.00013  -0.00013   0.00000   2.09393
   A123       2.03664  -0.00002  -0.00017   0.00008  -0.00010   2.03655
   A124       2.15006   0.00001   0.00004   0.00002   0.00006   2.15012
   A125       2.13575   0.00000   0.00032  -0.00001   0.00031   2.13606
   A126       2.06300  -0.00001   0.00002   0.00006   0.00008   2.06307
   A127       2.15989   0.00002  -0.00003   0.00004   0.00001   2.15990
   A128       2.03721   0.00000   0.00009   0.00005   0.00015   2.03735
   A129       1.91333  -0.00001   0.00004  -0.00012  -0.00007   1.91326
   A130       1.89736  -0.00001   0.00001  -0.00001   0.00000   1.89736
   A131       1.89986  -0.00002  -0.00018   0.00021   0.00003   1.89989
   A132       1.91293   0.00000   0.00007  -0.00009  -0.00002   1.91291
   A133       1.93230   0.00003   0.00003  -0.00002   0.00001   1.93232
   A134       1.90766   0.00001   0.00001   0.00004   0.00005   1.90770
   A135       1.90335   0.00002   0.00000   0.00009   0.00009   1.90344
   A136       1.90475   0.00000  -0.00004   0.00009   0.00004   1.90479
   A137       1.97620  -0.00002  -0.00002  -0.00008  -0.00010   1.97610
   A138       1.87721  -0.00001   0.00007  -0.00004   0.00003   1.87725
   A139       1.89326   0.00000  -0.00004  -0.00004  -0.00008   1.89318
   A140       1.90654   0.00000   0.00002  -0.00001   0.00001   1.90655
   A141       1.66583   0.00000   0.00004   0.00033   0.00037   1.66620
   A142       1.51453   0.00002   0.00022   0.00017   0.00038   1.51491
   A143       1.64450  -0.00002  -0.00001   0.00006   0.00005   1.64455
   A144       1.63746   0.00003  -0.00006   0.00008   0.00002   1.63748
   A145       1.68719  -0.00001  -0.00015  -0.00010  -0.00025   1.68695
   A146       1.59473   0.00000  -0.00005  -0.00010  -0.00015   1.59458
   A147       1.52026  -0.00001   0.00016   0.00008   0.00023   1.52049
   A148       1.48731  -0.00002  -0.00033  -0.00037  -0.00070   1.48661
   A149       1.53212   0.00001  -0.00009   0.00022   0.00013   1.53225
   A150       1.63142   0.00002   0.00010   0.00010   0.00020   1.63162
   A151       1.46609   0.00000   0.00026  -0.00006   0.00019   1.46628
   A152       1.47060  -0.00002  -0.00016  -0.00044  -0.00060   1.47000
   A153       3.14543   0.00005  -0.00053   0.00127   0.00074   3.14616
   A154       3.18609  -0.00001   0.00020   0.00040   0.00060   3.18669
   A155       3.30329   0.00003  -0.00002   0.00040   0.00039   3.30368
   A156       3.15902   0.00000   0.00021   0.00023   0.00043   3.15946
   A157       3.37965   0.00002   0.00049  -0.00001   0.00048   3.38013
   A158       3.00574   0.00000  -0.00009  -0.00017  -0.00026   3.00548
   A159       3.07247   0.00000   0.00021  -0.00013   0.00008   3.07255
   A160       3.28445  -0.00001  -0.00018  -0.00017  -0.00035   3.28410
    D1        3.11370   0.00000   0.00000   0.00000   0.00000   3.11370
    D2        1.00827   0.00000   0.00005  -0.00016  -0.00011   1.00816
    D3       -1.01627   0.00000   0.00005  -0.00014  -0.00009  -1.01636
    D4        1.02313   0.00000   0.00000   0.00002   0.00002   1.02315
    D5       -1.08230   0.00000   0.00005  -0.00014  -0.00009  -1.08239
    D6       -3.10684   0.00000   0.00005  -0.00012  -0.00007  -3.10692
    D7       -1.08615   0.00000  -0.00001   0.00000  -0.00001  -1.08616
    D8        3.09160   0.00000   0.00003  -0.00016  -0.00012   3.09148
    D9        1.06706   0.00000   0.00004  -0.00014  -0.00010   1.06696
   D10       -2.14810  -0.00001   0.00015  -0.00071  -0.00056  -2.14866
   D11        1.00304   0.00000   0.00011  -0.00056  -0.00046   1.00259
   D12       -0.02626  -0.00001   0.00010  -0.00060  -0.00050  -0.02676
   D13        3.12488   0.00000   0.00006  -0.00045  -0.00039   3.12449
   D14        1.98947  -0.00001   0.00010  -0.00058  -0.00048   1.98899
   D15       -1.14257   0.00000   0.00005  -0.00044  -0.00038  -1.14295
   D16       -3.12992   0.00001   0.00047   0.00021   0.00068  -3.12924
   D17        0.02984   0.00001  -0.00012   0.00001  -0.00011   0.02973
   D18        0.00339   0.00001   0.00051   0.00008   0.00059   0.00398
   D19       -3.12004   0.00000  -0.00008  -0.00012  -0.00020  -3.12023
   D20        3.13195   0.00001  -0.00020   0.00016  -0.00004   3.13191
   D21       -0.02508   0.00000  -0.00016   0.00003  -0.00014  -0.02521
   D22       -0.00231   0.00001  -0.00023   0.00028   0.00004  -0.00227
   D23        3.12385   0.00000  -0.00020   0.00014  -0.00006   3.12379
   D24       -0.00322  -0.00002  -0.00060  -0.00041  -0.00101  -0.00424
   D25        3.09107  -0.00001   0.00024   0.00024   0.00048   3.09155
   D26        3.12163  -0.00002  -0.00005  -0.00023  -0.00028   3.12135
   D27       -0.06726   0.00000   0.00079   0.00042   0.00121  -0.06605
   D28        0.00038  -0.00002  -0.00014  -0.00055  -0.00070  -0.00032
   D29       -3.13729   0.00000  -0.00012  -0.00003  -0.00016  -3.13744
   D30       -3.12574  -0.00002  -0.00018  -0.00042  -0.00059  -3.12634
   D31        0.01978   0.00000  -0.00016   0.00010  -0.00005   0.01972
   D32        0.00170   0.00003   0.00045   0.00059   0.00104   0.00274
   D33       -3.09221   0.00001  -0.00041  -0.00009  -0.00049  -3.09270
   D34        3.13926   0.00001   0.00043   0.00005   0.00048   3.13974
   D35        0.04535  -0.00001  -0.00043  -0.00062  -0.00105   0.04430
   D36        2.01571  -0.00002  -0.00026  -0.00199  -0.00226   2.01346
   D37       -2.58497  -0.00003  -0.00039  -0.00209  -0.00249  -2.58746
   D38        0.41377  -0.00002  -0.00022  -0.00192  -0.00214   0.41163
   D39       -1.05676  -0.00002  -0.00047  -0.00187  -0.00233  -1.05910
   D40       -1.18296   0.00000   0.00076  -0.00120  -0.00044  -1.18339
   D41        0.49955  -0.00001   0.00063  -0.00130  -0.00067   0.49888
   D42       -2.78490   0.00000   0.00081  -0.00113  -0.00032  -2.78522
   D43        2.02776   0.00000   0.00056  -0.00107  -0.00051   2.02724
   D44        1.06017   0.00000  -0.00006  -0.00009  -0.00016   1.06002
   D45       -3.09915   0.00000  -0.00005   0.00002  -0.00003  -3.09918
   D46       -1.04596   0.00001  -0.00005   0.00002  -0.00003  -1.04599
   D47       -1.03867  -0.00001  -0.00011  -0.00013  -0.00024  -1.03891
   D48        1.08520   0.00000  -0.00009  -0.00003  -0.00012   1.08508
   D49        3.13839   0.00000  -0.00009  -0.00002  -0.00011   3.13828
   D50       -3.12867  -0.00001  -0.00010  -0.00013  -0.00023  -3.12890
   D51       -1.00480   0.00000  -0.00008  -0.00003  -0.00011  -1.00491
   D52        1.04839   0.00001  -0.00008  -0.00003  -0.00010   1.04828
   D53       -1.06989   0.00001   0.00071   0.00011   0.00082  -1.06907
   D54        1.05381   0.00000   0.00064   0.00010   0.00073   1.05454
   D55        3.13105   0.00000   0.00061   0.00002   0.00063   3.13168
   D56        3.08288   0.00000   0.00066   0.00004   0.00070   3.08358
   D57       -1.07661   0.00000   0.00059   0.00002   0.00061  -1.07600
   D58        1.00063   0.00000   0.00056  -0.00005   0.00051   1.00114
   D59        1.04817   0.00000   0.00063  -0.00004   0.00058   1.04875
   D60       -3.11132   0.00000   0.00055  -0.00006   0.00049  -3.11083
   D61       -1.03408   0.00000   0.00052  -0.00013   0.00039  -1.03369
   D62       -0.88352   0.00000   0.00075   0.00251   0.00325  -0.88026
   D63        2.21480   0.00001   0.00120   0.00269   0.00389   2.21868
   D64       -3.02850   0.00000   0.00077   0.00244   0.00321  -3.02529
   D65        0.06981   0.00002   0.00122   0.00262   0.00384   0.07365
   D66        1.20618   0.00000   0.00084   0.00273   0.00357   1.20975
   D67       -1.97870   0.00002   0.00129   0.00291   0.00420  -1.97449
   D68        2.93307   0.00003   0.00061   0.00062   0.00123   2.93430
   D69       -0.16284   0.00001   0.00014   0.00043   0.00056  -0.16228
   D70       -2.94912   0.00000  -0.00044   0.00088   0.00044  -2.94867
   D71        0.14819   0.00002   0.00001   0.00106   0.00108   0.14926
   D72        0.03448  -0.00001  -0.00096  -0.00211  -0.00306   0.03142
   D73       -0.12291   0.00000  -0.00075  -0.00154  -0.00230  -0.12521
   D74        2.39413  -0.00002  -0.00072  -0.00198  -0.00270   2.39143
   D75       -1.04573   0.00000   0.00002   0.00006   0.00009  -1.04565
   D76        1.07743   0.00000   0.00005   0.00007   0.00012   1.07755
   D77        3.09988   0.00000  -0.00001   0.00015   0.00014   3.10001
   D78       -3.13471   0.00000   0.00000   0.00007   0.00007  -3.13464
   D79       -1.01155   0.00000   0.00002   0.00007   0.00010  -1.01145
   D80        1.01090   0.00000  -0.00004   0.00016   0.00012   1.01102
   D81        1.06257   0.00000   0.00001   0.00009   0.00011   1.06268
   D82       -3.09745   0.00000   0.00004   0.00010   0.00014  -3.09731
   D83       -1.07500   0.00000  -0.00003   0.00018   0.00016  -1.07485
   D84       -0.08404   0.00000   0.00001   0.00042   0.00043  -0.08361
   D85        3.03634   0.00000   0.00010   0.00034   0.00045   3.03679
   D86       -2.20527   0.00000  -0.00002   0.00042   0.00040  -2.20488
   D87        0.91511   0.00000   0.00007   0.00034   0.00041   0.91552
   D88        2.05035   0.00000   0.00001   0.00039   0.00040   2.05074
   D89       -1.11246   0.00000   0.00011   0.00031   0.00041  -1.11205
   D90        3.11822   0.00000   0.00002  -0.00014  -0.00012   3.11810
   D91        0.01084   0.00000  -0.00003   0.00010   0.00007   0.01091
   D92       -0.00485   0.00000  -0.00006  -0.00007  -0.00013  -0.00498
   D93       -3.11223   0.00000  -0.00011   0.00017   0.00006  -3.11217
   D94       -3.11908   0.00000  -0.00004   0.00013   0.00009  -3.11899
   D95       -0.00674   0.00000  -0.00014  -0.00004  -0.00018  -0.00692
   D96        0.00650   0.00000   0.00003   0.00006   0.00010   0.00660
   D97        3.11884   0.00000  -0.00006  -0.00010  -0.00017   3.11867
   D98        0.00141   0.00000   0.00007   0.00005   0.00012   0.00153
   D99       -2.90711   0.00000  -0.00050  -0.00040  -0.00089  -2.90800
   D100       3.11175   0.00000   0.00011  -0.00017  -0.00006   3.11169
   D101       0.20323   0.00000  -0.00045  -0.00062  -0.00107   0.20216
   D102      -0.00598   0.00000   0.00001  -0.00003  -0.00003  -0.00601
   D103       3.09534  -0.00001  -0.00012  -0.00025  -0.00037   3.09496
   D104      -3.11821   0.00000   0.00011   0.00014   0.00024  -3.11797
   D105      -0.01689  -0.00001  -0.00002  -0.00008  -0.00010  -0.01699
   D106       0.00281   0.00000  -0.00004  -0.00001  -0.00005   0.00276
   D107       2.90790  -0.00001   0.00049   0.00035   0.00084   2.90874
   D108      -3.09838   0.00001   0.00008   0.00021   0.00029  -3.09809
   D109      -0.19329   0.00000   0.00061   0.00057   0.00119  -0.19210
   D110      -0.57668   0.00000  -0.00021  -0.00116  -0.00138  -0.57806
   D111      -2.10173  -0.00002  -0.00043  -0.00136  -0.00179  -2.10351
   D112       1.07046  -0.00001  -0.00023  -0.00110  -0.00133   1.06913
   D113       2.70076   0.00001  -0.00012  -0.00100  -0.00112   2.69964
   D114       2.84475   0.00000  -0.00086  -0.00166  -0.00252   2.84224
   D115       1.31971  -0.00002  -0.00107  -0.00185  -0.00293   1.31678
   D116      -1.79129  -0.00001  -0.00088  -0.00160  -0.00247  -1.79376
   D117      -0.16099   0.00001  -0.00077  -0.00149  -0.00226  -0.16325
   D118      -1.05864   0.00000   0.00001  -0.00008  -0.00007  -1.05871
   D119       3.09913   0.00000   0.00003  -0.00010  -0.00007   3.09906
   D120       1.07501   0.00000   0.00005  -0.00015  -0.00009   1.07492
   D121       1.04996   0.00000   0.00001  -0.00004  -0.00003   1.04993
   D122      -1.07545   0.00000   0.00003  -0.00006  -0.00004  -1.07549
   D123      -3.09957   0.00000   0.00005  -0.00011  -0.00006  -3.09963
   D124      -3.14072   0.00000   0.00003  -0.00004  -0.00002  -3.14073
   D125       1.01706   0.00000   0.00004  -0.00007  -0.00003   1.01704
   D126      -1.00706   0.00000   0.00007  -0.00012  -0.00005  -1.00711
   D127       0.29734   0.00000  -0.00013  -0.00141  -0.00154   0.29581
   D128      -2.83227   0.00000  -0.00011  -0.00095  -0.00107  -2.83334
   D129       2.41987   0.00000  -0.00014  -0.00139  -0.00154   2.41833
   D130      -0.70975   0.00000  -0.00013  -0.00094  -0.00107  -0.71082
   D131      -1.82891   0.00000  -0.00011  -0.00135  -0.00146  -1.83036
   D132       1.32466   0.00000  -0.00009  -0.00089  -0.00099   1.32368
   D133      -3.12235  -0.00001   0.00011   0.00005   0.00017  -3.12219
   D134       0.00820   0.00000   0.00002   0.00013   0.00015   0.00835
   D135       0.00893  -0.00001   0.00010  -0.00034  -0.00024   0.00869
   D136       3.13947   0.00000   0.00001  -0.00026  -0.00025   3.13922
   D137       3.12456   0.00001  -0.00010  -0.00004  -0.00014   3.12442
   D138      -0.00296   0.00001  -0.00011   0.00004  -0.00007  -0.00302
   D139      -0.00782   0.00001  -0.00009   0.00031   0.00022  -0.00759
   D140      -3.13533   0.00000  -0.00010   0.00040   0.00030  -3.13503
   D141      -0.00677   0.00001  -0.00007   0.00024   0.00017  -0.00660
   D142       2.95947   0.00002   0.00063   0.00042   0.00105   2.96052
   D143      -3.13829   0.00000   0.00001   0.00017   0.00018  -3.13811
   D144      -0.17205   0.00001   0.00071   0.00035   0.00106  -0.17099
   D145       0.00397   0.00000   0.00005  -0.00018  -0.00013   0.00384
   D146      -3.11020   0.00000  -0.00010   0.00031   0.00020  -3.11000
   D147       3.13146   0.00000   0.00005  -0.00026  -0.00021   3.13126
   D148       0.01729   0.00001  -0.00009   0.00022   0.00013   0.01742
   D149       0.00163   0.00000   0.00002  -0.00004  -0.00002   0.00161
   D150      -2.96888   0.00000  -0.00061  -0.00006  -0.00067  -2.96955
   D151       3.11579  -0.00001   0.00017  -0.00052  -0.00035   3.11544
   D152       0.14529   0.00000  -0.00046  -0.00054  -0.00100   0.14429
   D153      -1.46261   0.00001   0.00053  -0.00052   0.00001  -1.46260
   D154       0.19741   0.00001   0.00061  -0.00017   0.00044   0.19784
   D155       1.70735   0.00000   0.00074  -0.00013   0.00061   1.70795
   D156      -3.10241  -0.00002   0.00059  -0.00058   0.00002  -3.10240
   D157       1.47231   0.00001   0.00132  -0.00040   0.00093   1.47323
   D158       3.13233   0.00001   0.00140  -0.00004   0.00135   3.13368
   D159      -1.64092   0.00000   0.00153   0.00000   0.00152  -1.63940
   D160      -0.16749  -0.00001   0.00139  -0.00045   0.00093  -0.16656
   D161       0.09042  -0.00002   0.00113   0.00084   0.00197   0.09240
   D162      -2.50440   0.00001   0.00064   0.00178   0.00242  -2.50198
   D163       1.73794  -0.00002  -0.00030  -0.00141  -0.00172   1.73623
   D164       0.07005  -0.00002  -0.00034  -0.00174  -0.00208   0.06797
   D165      -1.45156  -0.00001  -0.00050  -0.00181  -0.00230  -1.45386
   D166      -2.91501   0.00001  -0.00035  -0.00135  -0.00169  -2.91670
   D167      -0.73351   0.00000  -0.00082  -0.00040  -0.00122  -0.73473
   D168      -2.40141   0.00001  -0.00086  -0.00072  -0.00158  -2.40299
   D169       2.36017   0.00002  -0.00102  -0.00079  -0.00181   2.35837
   D170       0.89672   0.00004  -0.00086  -0.00033  -0.00119   0.89553
   D171       0.81734   0.00003   0.00000  -0.00089  -0.00089   0.81645
   D172      -2.34154   0.00002   0.00019  -0.00125  -0.00106  -2.34260
   D173       0.10572  -0.00002   0.00022  -0.00070  -0.00048   0.10524
   D174      -3.08846  -0.00002   0.00019  -0.00073  -0.00054  -3.08900
   D175      -3.01924  -0.00001   0.00003  -0.00036  -0.00032  -3.01957
   D176       0.06976  -0.00001   0.00001  -0.00039  -0.00039   0.06937
   D177      -1.15632   0.00000  -0.00046  -0.00080  -0.00126  -1.15758
   D178       0.88979   0.00000  -0.00039  -0.00075  -0.00114   0.88865
   D179       3.01730   0.00000  -0.00040  -0.00076  -0.00116   3.01614
   D180       1.96883  -0.00001  -0.00028  -0.00114  -0.00142   1.96741
   D181      -2.26824   0.00000  -0.00021  -0.00109  -0.00130  -2.26954
   D182      -0.14073  -0.00001  -0.00022  -0.00110  -0.00132  -0.14205
   D183       3.08472   0.00002  -0.00050   0.00184   0.00134   3.08606
   D184       1.39270   0.00002  -0.00036   0.00192   0.00156   1.39427
   D185      -1.60673   0.00001  -0.00054   0.00174   0.00119  -1.60554
   D186      -0.14750   0.00001  -0.00031   0.00163   0.00132  -0.14618
   D187      -1.37078   0.00000   0.00044   0.00032   0.00076  -1.37002
   D188       0.65456   0.00000   0.00044   0.00061   0.00105   0.65560
   D189       2.72891   0.00001   0.00034   0.00051   0.00085   2.72976
   D190       1.82328   0.00000   0.00046   0.00036   0.00082   1.82410
   D191      -2.43457   0.00001   0.00046   0.00065   0.00111  -2.43346
   D192      -0.36021   0.00001   0.00037   0.00054   0.00091  -0.35930
   D193       0.74522   0.00002  -0.00028   0.00131   0.00103   0.74625
   D194      -2.47061   0.00004  -0.00031   0.00074   0.00044  -2.47017
   D195      -1.32951   0.00000  -0.00033   0.00113   0.00080  -1.32871
   D196       1.73784   0.00001  -0.00036   0.00056   0.00021   1.73805
   D197       2.89923   0.00000  -0.00022   0.00122   0.00100   2.90023
   D198      -0.31660   0.00001  -0.00025   0.00065   0.00040  -0.31620
   D199       0.90475  -0.00001   0.00019  -0.00072  -0.00053   0.90421
   D200      -2.15758  -0.00002   0.00022  -0.00012   0.00011  -2.15747
   D201       0.00314  -0.00001   0.00069   0.00077   0.00146   0.00460
   D202      -2.90131  -0.00004   0.00023   0.00003   0.00026  -2.90105
   D203       3.06788   0.00000   0.00066   0.00018   0.00084   3.06873
   D204       0.16343  -0.00003   0.00020  -0.00056  -0.00036   0.16307
   D205       2.11970  -0.00002   0.00031  -0.00051  -0.00020   2.11950
   D206      -2.65172   0.00000   0.00052  -0.00033   0.00019  -2.65153
   D207       0.48166   0.00000   0.00029  -0.00055  -0.00026   0.48140
   D208      -1.16099  -0.00003   0.00020  -0.00071  -0.00051  -1.16150
   D209      -2.48806   0.00002  -0.00050  -0.00130  -0.00180  -2.48986
   D210      -0.39732   0.00001  -0.00038  -0.00149  -0.00186  -0.39918
   D211       1.67917   0.00000  -0.00046  -0.00133  -0.00179   1.67737
   D212       0.88745  -0.00001  -0.00095  -0.00203  -0.00298   0.88448
   D213       2.97820  -0.00002  -0.00082  -0.00222  -0.00304   2.97516
   D214      -1.22850  -0.00003  -0.00090  -0.00206  -0.00297  -1.23147
         Item               Value     Threshold  Converged?
 Maximum Force            0.000122     0.000450     YES
 RMS     Force            0.000019     0.000300     YES
 Maximum Displacement     0.012186     0.001800     NO 
 RMS     Displacement     0.002535     0.001200     NO 
 Predicted change in Energy=-1.169144D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.816670   -2.724534   -3.551449
      2          6           0       -3.149775   -1.326402   -3.622230
      3          6           0       -1.918860   -1.191199   -2.768263
      4          6           0       -1.585447   -0.309448   -1.750877
      5          7           0       -0.799199   -2.028284   -2.901379
      6          6           0        0.150554   -1.636918   -1.989320
      7          7           0       -0.291178   -0.592392   -1.272695
      8          6           0       -5.095152   -1.108526   -0.169596
      9          6           0       -5.827443   -0.077103    0.716905
     10          6           0       -5.274473    1.360474    0.552159
     11          6           0       -3.803613    1.431943    0.956134
     12          8           0       -3.419001    0.955942    2.076728
     13          8           0       -2.954757    1.960661    0.071962
     14          6           0       -1.990958   -4.249410    3.027662
     15          6           0       -0.670903   -3.881721    3.737125
     16          6           0        0.082550   -2.771069    3.053196
     17          6           0       -0.125749   -2.071828    1.873909
     18          7           0        1.244067   -2.200955    3.602510
     19          6           0        1.683856   -1.200696    2.770154
     20          7           0        0.874215   -1.096594    1.706939
     21          6           0        4.984959   -3.696449   -1.380127
     22          6           0        5.312971   -2.337881   -2.035855
     23          6           0        4.302453   -1.279291   -1.684935
     24          6           0        3.347616   -1.207635   -0.680919
     25          7           0        4.149331   -0.084005   -2.405294
     26          6           0        3.129925    0.646912   -1.837129
     27          7           0        2.623049   -0.011473   -0.788198
     28          1           0       -4.720026   -2.745421   -4.172227
     29          1           0       -4.103111   -2.969356   -2.522594
     30          1           0       -3.148745   -3.516240   -3.918430
     31          1           0       -3.866402   -0.564898   -3.296344
     32          1           0       -2.906682   -1.095096   -4.670539
     33          1           0       -2.184440    0.484917   -1.328886
     34          1           0       -0.714019   -2.799183   -3.550697
     35          1           0        1.111046   -2.113610   -1.884390
     36          1           0       -4.029040   -1.156254    0.084995
     37          1           0       -5.183421   -0.843640   -1.232869
     38          1           0       -5.522422   -2.111573   -0.035464
     39          1           0       -6.899845   -0.077311    0.474855
     40          1           0       -5.727708   -0.365014    1.770664
     41          1           0       -5.379637    1.709607   -0.481545
     42          1           0       -5.844614    2.040925    1.200464
     43          1           0       -2.668608   -3.388701    2.984304
     44          1           0       -2.499146   -5.054661    3.569655
     45          1           0       -1.808496   -4.597205    2.003119
     46          1           0       -0.893174   -3.582605    4.772577
     47          1           0       -0.032016   -4.775945    3.801920
     48          1           0       -0.925868   -2.179219    1.160899
     49          1           0        1.668708   -2.467252    4.481798
     50          1           0        2.532704   -0.566603    2.965908
     51          1           0        4.978988   -3.618291   -0.286155
     52          1           0        4.005183   -4.067804   -1.704036
     53          1           0        5.738627   -4.442921   -1.654450
     54          1           0        5.353719   -2.461544   -3.128231
     55          1           0        6.317902   -2.017310   -1.723141
     56          1           0        3.128185   -1.924705    0.092629
     57          1           0        4.690465    0.188254   -3.216243
     58          1           0        2.774116    1.597207   -2.200989
     59          8           0       -0.834386    1.277106    1.129449
     60          1           0       -1.273461    0.931530    1.938552
     61          1           0       -1.687579    1.664602    0.583066
     62          6           0        2.762049    2.724142    1.616897
     63          8           0        2.157923    1.609298    1.627211
     64          7           0        2.133300    3.885192    1.269503
     65          6           0        0.691658    3.972063    1.005278
     66          6           0        0.289115    3.458823   -0.384658
     67          8           0        0.806156    2.384092   -0.842583
     68          7           0       -0.678178    4.142829   -1.025213
     69          1           0        0.155678    3.315779    1.703815
     70          1           0        0.367737    5.005204    1.166194
     71          1           0        2.678834    4.738069    1.234932
     72          1           0       -1.080285    4.951815   -0.562693
     73          6           0       -1.389356    3.637043   -2.216213
     74          1           0       -1.579960    4.462940   -2.908826
     75          1           0       -0.764978    2.886373   -2.704391
     76          1           0       -2.330261    3.173780   -1.896882
     77          6           0        4.221716    2.825438    2.015659
     78          1           0        4.319160    2.586565    3.081401
     79          1           0        4.798807    2.082233    1.456587
     80          1           0        4.648570    3.818371    1.842364
     81         12           0        0.817004    0.528901    0.281913
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0973905      0.0737554      0.0668406
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.4728995712 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32546 LenP2D=  116681.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000254   -0.000074   -0.000032 Ang=  -0.03 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347408     A.U. after    9 cycles
            NFock=  9  Conv=0.40D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32546 LenP2D=  116681.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000006908    0.000017291    0.000005435
      3        6          -0.000009417    0.000010527   -0.000028536
      4        6           0.000047588   -0.000051794    0.000012971
      5        7          -0.000035213    0.000014390    0.000008636
      6        6           0.000039284   -0.000045058    0.000000414
      7        7          -0.000020446    0.000077340   -0.000048201
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000025457    0.000004564   -0.000011811
     10        6          -0.000011073    0.000011597   -0.000019752
     11        6          -0.000003494   -0.000055234    0.000047696
     12        8           0.000105658    0.000025339    0.000012753
     13        8          -0.000087393    0.000047981    0.000006173
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000433    0.000000568    0.000002990
     16        6           0.000036411    0.000009712   -0.000041504
     17        6           0.000000155   -0.000055570    0.000026710
     18        7          -0.000049767    0.000032141   -0.000016403
     19        6           0.000010086   -0.000053993    0.000068919
     20        7           0.000025900    0.000037188   -0.000038221
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000007905    0.000007885   -0.000010592
     23        6          -0.000001914   -0.000043499    0.000087526
     24        6          -0.000043085    0.000000704   -0.000052694
     25        7           0.000040678    0.000059620   -0.000004909
     26        6          -0.000057004   -0.000021904   -0.000062715
     27        7           0.000023306    0.000019466    0.000022158
     28        1           0.000000966    0.000002332    0.000000325
     29        1          -0.000001309    0.000000182   -0.000001655
     30        1          -0.000003709    0.000001883    0.000001562
     31        1          -0.000001919    0.000004521    0.000005875
     32        1           0.000004764   -0.000008000   -0.000003669
     33        1          -0.000004788   -0.000006360    0.000019674
     34        1          -0.000007494   -0.000004282    0.000004271
     35        1           0.000006368   -0.000001425    0.000012424
     36        1          -0.000002926    0.000001711   -0.000005496
     37        1          -0.000004492    0.000000719   -0.000000629
     38        1          -0.000000809   -0.000002775    0.000000145
     39        1           0.000001812    0.000002801    0.000002152
     40        1           0.000009459   -0.000009209    0.000004619
     41        1          -0.000002409    0.000004731    0.000004266
     42        1           0.000004872   -0.000002440    0.000005235
     43        1           0.000001589    0.000000839   -0.000002268
     44        1          -0.000002109   -0.000001823   -0.000000558
     45        1           0.000001938   -0.000001048   -0.000000454
     46        1          -0.000004639    0.000000900    0.000002835
     47        1           0.000000388   -0.000000741   -0.000002219
     48        1          -0.000005399    0.000007919   -0.000000092
     49        1          -0.000003211    0.000007466    0.000003841
     50        1           0.000005060    0.000009214   -0.000020635
     51        1           0.000001626   -0.000001581   -0.000001553
     52        1           0.000004090    0.000000269   -0.000000551
     53        1          -0.000000149    0.000001311    0.000001585
     54        1           0.000003834    0.000001569   -0.000002228
     55        1           0.000003335   -0.000004156   -0.000004046
     56        1           0.000003106    0.000003783   -0.000005085
     57        1           0.000004967    0.000002245   -0.000003089
     58        1           0.000016673   -0.000010142    0.000027154
     59        8          -0.000011080   -0.000103035   -0.000021884
     60        1          -0.000119299    0.000019719   -0.000024501
     61        1           0.000106789    0.000046091   -0.000036019
     62        6          -0.000035476   -0.000068768    0.000046213
     63        8          -0.000001787    0.000094622   -0.000030858
     64        7          -0.000010653    0.000019099    0.000040961
     65        6           0.000032021   -0.000036890   -0.000015382
     66        6          -0.000044358   -0.000006171   -0.000065931
     67        8           0.000019929    0.000059652   -0.000013870
     68        7           0.000010721    0.000021369   -0.000006191
     69        1          -0.000009951   -0.000000929    0.000011441
     70        1           0.000002234    0.000000643   -0.000001129
     71        1           0.000000118   -0.000003675   -0.000017711
     72        1          -0.000009126    0.000011275    0.000001126
     73        6          -0.000004392   -0.000018607    0.000017781
     74        1           0.000020048   -0.000003107    0.000009014
     75        1           0.000016246   -0.000006392    0.000004678
     76        1           0.000009705   -0.000005572   -0.000032830
     77        6           0.000002467   -0.000010692   -0.000009192
     78        1           0.000003010    0.000004493    0.000004707
     79        1           0.000000878    0.000001876   -0.000003738
     80        1          -0.000006221    0.000001125    0.000012876
     81       12           0.000017002   -0.000072439    0.000111631
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000119299 RMS     0.000028713

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000087029 RMS     0.000015468
 Search for a local minimum.
 Step number  15 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14   15
 DE= -1.17D-06 DEPred=-1.17D-06 R= 1.00D+00
 TightC=F SS=  1.41D+00  RLast= 1.81D-02 DXNew= 7.4114D-01 5.4267D-02
 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 4.41D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00154   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00326   0.00352   0.00399   0.00499   0.00530
     Eigenvalues ---    0.00566   0.00683   0.00757   0.00779   0.00875
     Eigenvalues ---    0.00956   0.01125   0.01176   0.01290   0.01311
     Eigenvalues ---    0.01359   0.01373   0.01404   0.01481   0.01498
     Eigenvalues ---    0.01555   0.01746   0.01811   0.01825   0.01843
     Eigenvalues ---    0.01854   0.01912   0.01964   0.02001   0.02027
     Eigenvalues ---    0.02087   0.02120   0.02140   0.02249   0.02271
     Eigenvalues ---    0.02281   0.02316   0.02527   0.02866   0.02946
     Eigenvalues ---    0.03200   0.03386   0.03583   0.03756   0.03946
     Eigenvalues ---    0.04017   0.04142   0.04260   0.04397   0.04741
     Eigenvalues ---    0.04898   0.05177   0.05346   0.05364   0.05378
     Eigenvalues ---    0.05391   0.05396   0.05440   0.05448   0.05472
     Eigenvalues ---    0.05510   0.05513   0.05532   0.05672   0.05971
     Eigenvalues ---    0.05994   0.06710   0.06900   0.06947   0.07227
     Eigenvalues ---    0.07456   0.07477   0.07678   0.07800   0.08042
     Eigenvalues ---    0.08289   0.08878   0.09211   0.09220   0.09318
     Eigenvalues ---    0.09484   0.09578   0.09673   0.10068   0.10852
     Eigenvalues ---    0.11374   0.11810   0.12213   0.12297   0.12748
     Eigenvalues ---    0.12831   0.12943   0.13034   0.13854   0.14463
     Eigenvalues ---    0.15073   0.15752   0.15969   0.15979   0.15986
     Eigenvalues ---    0.15987   0.15993   0.15995   0.15997   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16003   0.16005   0.16009
     Eigenvalues ---    0.16018   0.16039   0.16039   0.16246   0.16537
     Eigenvalues ---    0.16840   0.17670   0.18716   0.20688   0.21336
     Eigenvalues ---    0.21580   0.21756   0.22011   0.22167   0.22499
     Eigenvalues ---    0.22738   0.22844   0.23082   0.23463   0.23515
     Eigenvalues ---    0.23692   0.24263   0.24495   0.24696   0.24762
     Eigenvalues ---    0.25037   0.25218   0.25384   0.27230   0.27701
     Eigenvalues ---    0.27988   0.28110   0.28208   0.28390   0.29452
     Eigenvalues ---    0.30576   0.30718   0.31116   0.31486   0.31631
     Eigenvalues ---    0.31727   0.33596   0.33628   0.33641   0.33688
     Eigenvalues ---    0.33692   0.33757   0.33761   0.33777   0.33803
     Eigenvalues ---    0.33861   0.33974   0.33982   0.34010   0.34026
     Eigenvalues ---    0.34044   0.34059   0.34077   0.34093   0.34101
     Eigenvalues ---    0.34126   0.34164   0.34173   0.34175   0.34222
     Eigenvalues ---    0.34254   0.34261   0.34265   0.34287   0.34383
     Eigenvalues ---    0.34610   0.35020   0.35671   0.36056   0.36294
     Eigenvalues ---    0.36312   0.36325   0.36358   0.36473   0.39045
     Eigenvalues ---    0.39468   0.39867   0.42409   0.42547   0.42714
     Eigenvalues ---    0.45090   0.45182   0.45250   0.45504   0.45595
     Eigenvalues ---    0.45608   0.45677   0.45700   0.48706   0.48835
     Eigenvalues ---    0.48921   0.49195   0.49703   0.54616   0.54920
     Eigenvalues ---    0.55349   0.55659   0.55992   0.71189   0.71468
     Eigenvalues ---    0.750891000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-2.97259701D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.00867    0.24983   -0.35774   -0.01574    0.11499
 Iteration  1 RMS(Cart)=  0.00149502 RMS(Int)=  0.00000050
 Iteration  2 RMS(Cart)=  0.00000090 RMS(Int)=  0.00000032
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00000   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00000   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387  -0.00001   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00001   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722  -0.00001   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478   0.00000   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824  -0.00002   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729   0.00000   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527  -0.00001   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231  -0.00001   0.00000   0.00000   0.00000   2.81231
    R1        2.93031   0.00001   0.00001   0.00004   0.00005   2.93036
    R2        2.07169   0.00000   0.00000  -0.00001   0.00000   2.07169
    R3        2.07055   0.00000   0.00000   0.00001   0.00000   2.07055
    R4        2.07663   0.00000   0.00000   0.00000   0.00000   2.07663
    R5        2.84257   0.00001   0.00000   0.00005   0.00005   2.84262
    R6        2.06979   0.00000   0.00000  -0.00001  -0.00002   2.06977
    R7        2.08003   0.00000   0.00000   0.00000   0.00000   2.08003
    R8        2.62102   0.00001   0.00004   0.00000   0.00004   2.62106
    R9        2.65375  -0.00002  -0.00001  -0.00001  -0.00002   2.65373
   R10        2.66166   0.00001   0.00000   0.00001   0.00001   2.66167
   R11        2.04220   0.00000  -0.00001   0.00001   0.00000   2.04220
   R12        2.59592   0.00003   0.00002   0.00001   0.00003   2.59595
   R13        1.91148   0.00000   0.00000   0.00000   0.00000   1.91147
   R14        2.53513  -0.00001  -0.00004   0.00000  -0.00003   2.53510
   R15        2.03599   0.00000   0.00001  -0.00001   0.00000   2.03599
   R16        4.18401   0.00000  -0.00002  -0.00035  -0.00037   4.18364
   R17        2.91898  -0.00001   0.00001  -0.00001   0.00000   2.91898
   R18        2.07327   0.00000  -0.00001   0.00000  -0.00001   2.07326
   R19        2.07741   0.00000   0.00000   0.00000  -0.00001   2.07741
   R20        2.07582   0.00000  -0.00001   0.00000   0.00000   2.07582
   R21        2.92727  -0.00001   0.00000  -0.00011  -0.00011   2.92716
   R22        2.07753   0.00000   0.00001   0.00000   0.00000   2.07753
   R23        2.07289  -0.00001  -0.00001  -0.00002  -0.00002   2.07287
   R24        2.88561   0.00001   0.00002   0.00006   0.00007   2.88569
   R25        2.07138   0.00000   0.00000   0.00002   0.00001   2.07140
   R26        2.07730   0.00000   0.00000   0.00000   0.00001   2.07731
   R27        2.41281   0.00002   0.00001   0.00009   0.00010   2.41292
   R28        2.52253  -0.00003  -0.00006  -0.00013  -0.00019   2.52234
   R29        4.06314  -0.00008  -0.00034  -0.00180  -0.00214   4.06100
   R30        2.64198   0.00009  -0.00003   0.00104   0.00101   2.64299
   R31        2.91599   0.00000   0.00001   0.00000   0.00001   2.91600
   R32        2.07174   0.00000   0.00000   0.00000   0.00000   2.07173
   R33        2.07047   0.00000   0.00000   0.00000   0.00000   2.07047
   R34        2.07349   0.00000   0.00000   0.00000   0.00000   2.07349
   R35        2.84653   0.00002   0.00002   0.00007   0.00008   2.84661
   R36        2.07959   0.00000   0.00000   0.00000   0.00000   2.07959
   R37        2.08043   0.00000   0.00000   0.00001   0.00000   2.08043
   R38        2.62056   0.00004   0.00004   0.00006   0.00010   2.62065
   R39        2.65632  -0.00004   0.00002  -0.00005  -0.00004   2.65629
   R40        2.65833   0.00000  -0.00003   0.00003   0.00000   2.65834
   R41        2.03539   0.00000   0.00001   0.00000   0.00001   2.03540
   R42        2.59571   0.00005   0.00004   0.00004   0.00008   2.59579
   R43        1.91263   0.00000   0.00000   0.00000   0.00000   1.91262
   R44        2.53307  -0.00002  -0.00003  -0.00004  -0.00007   2.53300
   R45        2.03612   0.00000   0.00002  -0.00001   0.00001   2.03613
   R46        4.08645   0.00002   0.00064   0.00012   0.00077   4.08721
   R47        2.91733  -0.00001   0.00001  -0.00004  -0.00003   2.91730
   R48        2.07261   0.00000   0.00000   0.00001   0.00000   2.07261
   R49        2.07249   0.00000   0.00000  -0.00001  -0.00001   2.07248
   R50        2.07051   0.00000   0.00000   0.00000   0.00000   2.07052
   R51        2.84396   0.00000  -0.00001   0.00000  -0.00001   2.84396
   R52        2.07890   0.00000  -0.00001   0.00000  -0.00001   2.07890
   R53        2.07908   0.00001   0.00000   0.00001   0.00001   2.07909
   R54        2.62182   0.00005   0.00004   0.00006   0.00010   2.62191
   R55        2.65308  -0.00005  -0.00002  -0.00007  -0.00009   2.65299
   R56        2.65055   0.00000  -0.00003   0.00000  -0.00003   2.65052
   R57        2.03593   0.00001   0.00001  -0.00001   0.00000   2.03593
   R58        2.60223   0.00004   0.00006   0.00004   0.00010   2.60233
   R59        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R60        2.52874  -0.00001  -0.00005  -0.00004  -0.00008   2.52866
   R61        2.03710   0.00001   0.00001   0.00002   0.00003   2.03713
   R62        4.09637   0.00000   0.00090   0.00015   0.00105   4.09741
   R63        1.85815   0.00003  -0.00002   0.00009   0.00007   1.85821
   R64        2.04983  -0.00004  -0.00006  -0.00045  -0.00051   2.04932
   R65        3.78192   0.00004   0.00030   0.00009   0.00039   3.78231
   R66        2.39627   0.00004  -0.00002  -0.00001  -0.00003   2.39623
   R67        2.58004  -0.00003   0.00004   0.00000   0.00004   2.58008
   R68        2.86585   0.00000  -0.00001   0.00001   0.00000   2.86585
   R69        4.12945  -0.00002  -0.00022   0.00006  -0.00015   4.12930
   R70        2.77455  -0.00004  -0.00003  -0.00006  -0.00008   2.77447
   R71        1.91432   0.00000   0.00000   0.00000   0.00000   1.91432
   R72        2.90144  -0.00003   0.00001  -0.00003  -0.00001   2.90143
   R73        2.07521   0.00000   0.00000   0.00000   0.00001   2.07521
   R74        2.06854   0.00000   0.00001  -0.00001   0.00000   2.06854
   R75        2.41417   0.00005  -0.00001   0.00003   0.00002   2.41419
   R76        2.54506  -0.00003  -0.00005   0.00001  -0.00004   2.54502
   R77        4.09959  -0.00004  -0.00064  -0.00016  -0.00081   4.09878
   R78        1.91793  -0.00001  -0.00002   0.00000  -0.00002   1.91791
   R79        2.79020  -0.00003   0.00001  -0.00005  -0.00004   2.79016
   R80        2.06849   0.00001  -0.00001   0.00001   0.00000   2.06849
   R81        2.06289   0.00001   0.00001   0.00001   0.00002   2.06291
   R82        2.07172   0.00000   0.00002  -0.00001   0.00001   2.07173
   R83        2.07213   0.00000   0.00000   0.00000   0.00000   2.07213
   R84        2.06832   0.00000   0.00000   0.00000  -0.00001   2.06832
   R85        2.06850   0.00000  -0.00001   0.00001  -0.00001   2.06849
    A1        1.92380   0.00000  -0.00002  -0.00001  -0.00003   1.92377
    A2        1.93559   0.00000   0.00000   0.00000   0.00000   1.93559
    A3        1.95297   0.00000   0.00001   0.00003   0.00003   1.95300
    A4        1.88813   0.00000   0.00000  -0.00001  -0.00001   1.88813
    A5        1.87341   0.00000   0.00001  -0.00002  -0.00001   1.87340
    A6        1.88757   0.00000   0.00000   0.00001   0.00001   1.88758
    A7        1.99003   0.00001   0.00003   0.00004   0.00007   1.99010
    A8        1.90911   0.00000   0.00000  -0.00003  -0.00003   1.90908
    A9        1.90491   0.00001  -0.00001   0.00002   0.00001   1.90492
   A10        1.87968   0.00000   0.00002   0.00005   0.00006   1.87975
   A11        1.91886  -0.00001  -0.00004  -0.00005  -0.00009   1.91877
   A12        1.85643   0.00000   0.00000  -0.00003  -0.00003   1.85640
   A13        2.30539   0.00003   0.00006   0.00012   0.00018   2.30557
   A14        2.14724  -0.00003  -0.00008  -0.00010  -0.00017   2.14707
   A15        1.83053   0.00000   0.00001  -0.00002  -0.00001   1.83052
   A16        1.92007   0.00000  -0.00002   0.00000  -0.00002   1.92005
   A17        2.24016  -0.00001   0.00000   0.00000   0.00000   2.24017
   A18        2.12282   0.00002   0.00002   0.00000   0.00002   2.12284
   A19        1.89493   0.00000  -0.00001   0.00005   0.00003   1.89496
   A20        2.19233  -0.00001  -0.00002  -0.00005  -0.00007   2.19226
   A21        2.19581   0.00001   0.00003   0.00001   0.00004   2.19586
   A22        1.92713  -0.00001   0.00001  -0.00005  -0.00004   1.92709
   A23        2.15913   0.00000   0.00000  -0.00001   0.00000   2.15912
   A24        2.19692   0.00001  -0.00002   0.00006   0.00004   2.19697
   A25        1.85212   0.00000   0.00001   0.00003   0.00004   1.85216
   A26        2.21001  -0.00001   0.00000   0.00007   0.00007   2.21008
   A27        2.22004   0.00001  -0.00002  -0.00008  -0.00010   2.21994
   A28        1.93537   0.00000  -0.00006  -0.00001  -0.00007   1.93530
   A29        1.93493   0.00000   0.00002  -0.00001   0.00001   1.93493
   A30        1.93397   0.00000   0.00000  -0.00001  -0.00001   1.93396
   A31        1.88909   0.00001   0.00005   0.00005   0.00010   1.88920
   A32        1.88590   0.00000   0.00000   0.00000   0.00000   1.88589
   A33        1.88272   0.00000  -0.00001  -0.00002  -0.00003   1.88270
   A34        1.97079  -0.00002  -0.00003  -0.00021  -0.00023   1.97056
   A35        1.91342   0.00000   0.00000   0.00009   0.00008   1.91350
   A36        1.91024   0.00001  -0.00002   0.00000  -0.00002   1.91022
   A37        1.90178   0.00001  -0.00001   0.00013   0.00012   1.90190
   A38        1.88946   0.00000   0.00004  -0.00007  -0.00002   1.88943
   A39        1.87564   0.00000   0.00002   0.00007   0.00009   1.87573
   A40        1.93815   0.00000  -0.00004   0.00001  -0.00002   1.93813
   A41        1.94083   0.00000  -0.00001  -0.00002  -0.00002   1.94080
   A42        1.90349   0.00000   0.00006   0.00010   0.00016   1.90366
   A43        1.90392   0.00000   0.00001  -0.00007  -0.00006   1.90386
   A44        1.89082   0.00000  -0.00001   0.00004   0.00003   1.89085
   A45        1.88520   0.00000  -0.00001  -0.00007  -0.00008   1.88512
   A46        2.10005  -0.00002  -0.00005  -0.00004  -0.00009   2.09997
   A47        2.04411   0.00004   0.00002   0.00008   0.00010   2.04421
   A48        2.13819  -0.00002   0.00000  -0.00002  -0.00001   2.13818
   A49        1.82184   0.00004   0.00000   0.00038   0.00038   1.82222
   A50        1.82384   0.00001   0.00007  -0.00029  -0.00022   1.82362
   A51        1.93895   0.00000   0.00002  -0.00001   0.00001   1.93896
   A52        1.92248   0.00000  -0.00001   0.00000   0.00000   1.92247
   A53        1.94183   0.00000  -0.00001   0.00000  -0.00001   1.94182
   A54        1.88586   0.00000   0.00000   0.00000  -0.00001   1.88585
   A55        1.89095   0.00000   0.00000   0.00000   0.00000   1.89094
   A56        1.88186   0.00000   0.00000   0.00002   0.00002   1.88188
   A57        1.97669   0.00003   0.00005   0.00020   0.00025   1.97694
   A58        1.90137  -0.00001   0.00000  -0.00005  -0.00004   1.90133
   A59        1.90706  -0.00001  -0.00002  -0.00006  -0.00008   1.90699
   A60        1.90480  -0.00001  -0.00001  -0.00002  -0.00002   1.90478
   A61        1.91277  -0.00001  -0.00002  -0.00006  -0.00008   1.91269
   A62        1.85731   0.00000  -0.00001  -0.00003  -0.00004   1.85727
   A63        2.32234   0.00002   0.00004   0.00014   0.00018   2.32252
   A64        2.13522  -0.00001  -0.00004  -0.00010  -0.00015   2.13508
   A65        1.82548  -0.00001   0.00000  -0.00003  -0.00003   1.82545
   A66        1.92168   0.00000  -0.00002   0.00000  -0.00002   1.92166
   A67        2.24498  -0.00001   0.00002  -0.00004  -0.00003   2.24495
   A68        2.11602   0.00001   0.00001   0.00005   0.00005   2.11607
   A69        1.89981   0.00001  -0.00002   0.00005   0.00003   1.89984
   A70        2.18888  -0.00001  -0.00003  -0.00005  -0.00008   2.18880
   A71        2.19409   0.00000   0.00005   0.00000   0.00005   2.19413
   A72        1.92177  -0.00001  -0.00001  -0.00003  -0.00003   1.92174
   A73        2.17815  -0.00002  -0.00001  -0.00008  -0.00008   2.17807
   A74        2.18249   0.00003   0.00001   0.00010   0.00011   2.18260
   A75        1.85602   0.00000   0.00004   0.00001   0.00005   1.85607
   A76        2.19018  -0.00001   0.00002  -0.00003  -0.00001   2.19016
   A77        2.21062   0.00001  -0.00002   0.00008   0.00007   2.21069
   A78        1.94133   0.00000  -0.00003   0.00000  -0.00003   1.94130
   A79        1.94158   0.00000   0.00004  -0.00001   0.00003   1.94161
   A80        1.92523   0.00000  -0.00001   0.00000  -0.00001   1.92522
   A81        1.89005   0.00000   0.00000   0.00002   0.00002   1.89007
   A82        1.87761   0.00000  -0.00001   0.00001   0.00000   1.87761
   A83        1.88586   0.00000   0.00001  -0.00002  -0.00001   1.88585
   A84        1.95768   0.00002  -0.00001   0.00004   0.00003   1.95771
   A85        1.90786  -0.00001   0.00004  -0.00002   0.00002   1.90788
   A86        1.90685  -0.00001  -0.00004  -0.00001  -0.00005   1.90680
   A87        1.91291   0.00000   0.00004   0.00002   0.00006   1.91297
   A88        1.91993  -0.00001  -0.00002  -0.00003  -0.00005   1.91988
   A89        1.85580   0.00000  -0.00001  -0.00001  -0.00002   1.85578
   A90        2.30121   0.00000  -0.00004  -0.00002  -0.00006   2.30116
   A91        2.15610  -0.00001   0.00004  -0.00002   0.00001   2.15611
   A92        1.82583   0.00001   0.00001   0.00004   0.00005   1.82588
   A93        1.92220  -0.00001  -0.00001  -0.00007  -0.00009   1.92212
   A94        2.24642   0.00000   0.00002   0.00001   0.00004   2.24646
   A95        2.11451   0.00001  -0.00001   0.00006   0.00005   2.11456
   A96        1.89751   0.00000  -0.00001   0.00000  -0.00002   1.89750
   A97        2.19169  -0.00001  -0.00003   0.00000  -0.00003   2.19166
   A98        2.19389   0.00000   0.00004   0.00001   0.00005   2.19394
   A99        1.92057  -0.00001  -0.00001  -0.00003  -0.00003   1.92053
   A100       2.18095  -0.00003  -0.00003  -0.00011  -0.00013   2.18081
   A101       2.18131   0.00004   0.00003   0.00014   0.00017   2.18148
   A102       1.85863   0.00001   0.00003   0.00006   0.00009   1.85871
   A103       2.22086  -0.00002  -0.00013  -0.00015  -0.00028   2.22057
   A104       2.18941   0.00001   0.00014   0.00020   0.00033   2.18974
   A105       1.76074   0.00000  -0.00005   0.00004  -0.00001   1.76072
   A106       2.19635   0.00003   0.00001   0.00003   0.00004   2.19639
   A107       2.17641  -0.00004   0.00014  -0.00059  -0.00045   2.17596
   A108       2.08803   0.00001   0.00013   0.00025   0.00037   2.08840
   A109       2.12978   0.00004   0.00000   0.00006   0.00006   2.12984
   A110       2.11197  -0.00001   0.00006   0.00001   0.00008   2.11204
   A111       2.04132  -0.00004  -0.00007  -0.00007  -0.00014   2.04118
   A112       2.37751  -0.00006  -0.00009   0.00021   0.00012   2.37764
   A113       2.15111   0.00002  -0.00002   0.00001   0.00000   2.15111
   A114       2.06764  -0.00001   0.00001  -0.00001   0.00000   2.06763
   A115       2.06328  -0.00001   0.00001  -0.00001   0.00000   2.06328
   A116       1.98293  -0.00006  -0.00007  -0.00009  -0.00016   1.98277
   A117       1.90647   0.00003   0.00011   0.00003   0.00015   1.90661
   A118       1.89647   0.00001   0.00002   0.00001   0.00003   1.89650
   A119       1.82153   0.00000  -0.00003   0.00004   0.00001   1.82153
   A120       1.95088   0.00002   0.00002  -0.00001   0.00002   1.95090
   A121       1.90299  -0.00001  -0.00005   0.00002  -0.00003   1.90296
   A122       2.09393   0.00002   0.00007   0.00000   0.00007   2.09400
   A123       2.03655  -0.00001  -0.00005   0.00001  -0.00004   2.03650
   A124       2.15012   0.00000  -0.00001   0.00003   0.00002   2.15014
   A125       2.13606   0.00002   0.00013   0.00000   0.00013   2.13619
   A126       2.06307   0.00000   0.00001   0.00006   0.00007   2.06314
   A127       2.15990   0.00001   0.00006  -0.00002   0.00003   2.15993
   A128       2.03735  -0.00001   0.00006   0.00000   0.00005   2.03740
   A129       1.91326   0.00000   0.00002  -0.00004  -0.00002   1.91324
   A130       1.89736  -0.00001  -0.00003  -0.00001  -0.00004   1.89732
   A131       1.89989  -0.00004  -0.00005  -0.00010  -0.00015   1.89973
   A132       1.91291   0.00000  -0.00002  -0.00002  -0.00004   1.91287
   A133       1.93232   0.00003   0.00007   0.00006   0.00013   1.93245
   A134       1.90770   0.00003   0.00000   0.00011   0.00012   1.90782
   A135       1.90344   0.00001   0.00007   0.00002   0.00009   1.90353
   A136       1.90479   0.00000  -0.00002   0.00002   0.00000   1.90479
   A137       1.97610  -0.00001  -0.00005  -0.00005  -0.00010   1.97600
   A138       1.87725  -0.00001  -0.00001  -0.00001  -0.00001   1.87724
   A139       1.89318   0.00001   0.00001   0.00003   0.00004   1.89323
   A140       1.90655   0.00000   0.00001  -0.00002  -0.00002   1.90653
   A141       1.66620  -0.00001  -0.00008   0.00017   0.00009   1.66629
   A142       1.51491   0.00000  -0.00006   0.00018   0.00012   1.51503
   A143       1.64455   0.00000   0.00007  -0.00002   0.00005   1.64460
   A144       1.63748   0.00003   0.00015   0.00023   0.00039   1.63786
   A145       1.68695  -0.00001  -0.00026   0.00013  -0.00013   1.68682
   A146       1.59458   0.00000  -0.00002   0.00005   0.00003   1.59461
   A147       1.52049  -0.00001  -0.00005  -0.00014  -0.00019   1.52030
   A148       1.48661   0.00000  -0.00012  -0.00028  -0.00041   1.48620
   A149       1.53225   0.00001   0.00013   0.00002   0.00015   1.53240
   A150       1.63162   0.00001   0.00014   0.00011   0.00025   1.63187
   A151       1.46628   0.00000   0.00015  -0.00024  -0.00008   1.46620
   A152       1.47000  -0.00001  -0.00003  -0.00023  -0.00026   1.46975
   A153       3.14616  -0.00002  -0.00038  -0.00046  -0.00083   3.14533
   A154       3.18669  -0.00002  -0.00013   0.00003  -0.00010   3.18659
   A155       3.30368   0.00002   0.00008   0.00040   0.00048   3.30416
   A156       3.15946   0.00000   0.00001   0.00016   0.00017   3.15963
   A157       3.38013   0.00003   0.00023   0.00044   0.00067   3.38080
   A158       3.00548   0.00000  -0.00021  -0.00009  -0.00030   3.00518
   A159       3.07255   0.00000   0.00015  -0.00016  -0.00001   3.07254
   A160       3.28410  -0.00001  -0.00029   0.00020  -0.00009   3.28402
    D1        3.11370   0.00000  -0.00005   0.00012   0.00007   3.11377
    D2        1.00816   0.00000  -0.00009   0.00005  -0.00003   1.00813
    D3       -1.01636   0.00000  -0.00008   0.00010   0.00002  -1.01635
    D4        1.02315   0.00000  -0.00004   0.00014   0.00010   1.02324
    D5       -1.08239   0.00000  -0.00008   0.00007  -0.00001  -1.08240
    D6       -3.10692   0.00000  -0.00008   0.00012   0.00004  -3.10688
    D7       -1.08616   0.00000  -0.00004   0.00010   0.00006  -1.08611
    D8        3.09148   0.00000  -0.00008   0.00004  -0.00005   3.09143
    D9        1.06696   0.00000  -0.00008   0.00008   0.00000   1.06696
   D10       -2.14866   0.00000  -0.00025  -0.00022  -0.00048  -2.14914
   D11        1.00259   0.00000   0.00010  -0.00034  -0.00025   1.00234
   D12       -0.02676   0.00000  -0.00022  -0.00021  -0.00043  -0.02719
   D13        3.12449   0.00000   0.00013  -0.00033  -0.00019   3.12429
   D14        1.98899  -0.00001  -0.00024  -0.00024  -0.00048   1.98851
   D15       -1.14295   0.00000   0.00012  -0.00036  -0.00024  -1.14319
   D16       -3.12924  -0.00002  -0.00008   0.00004  -0.00003  -3.12927
   D17        0.02973   0.00000   0.00007  -0.00017  -0.00010   0.02963
   D18        0.00398  -0.00002  -0.00038   0.00015  -0.00024   0.00374
   D19       -3.12023  -0.00001  -0.00024  -0.00007  -0.00031  -3.12054
   D20        3.13191   0.00000  -0.00015  -0.00017  -0.00032   3.13159
   D21       -0.02521   0.00000  -0.00002   0.00002   0.00000  -0.02521
   D22       -0.00227   0.00001   0.00012  -0.00026  -0.00014  -0.00241
   D23        3.12379   0.00001   0.00025  -0.00007   0.00018   3.12397
   D24       -0.00424   0.00003   0.00051   0.00003   0.00053  -0.00371
   D25        3.09155   0.00002   0.00032   0.00051   0.00082   3.09237
   D26        3.12135   0.00001   0.00037   0.00023   0.00060   3.12195
   D27       -0.06605   0.00001   0.00018   0.00071   0.00089  -0.06516
   D28       -0.00032   0.00001   0.00020   0.00030   0.00049   0.00018
   D29       -3.13744   0.00000   0.00003   0.00006   0.00009  -3.13735
   D30       -3.12634   0.00001   0.00007   0.00010   0.00017  -3.12617
   D31        0.01972   0.00000  -0.00010  -0.00013  -0.00024   0.01949
   D32        0.00274  -0.00003  -0.00042  -0.00020  -0.00062   0.00212
   D33       -3.09270  -0.00002  -0.00023  -0.00069  -0.00092  -3.09362
   D34        3.13974  -0.00001  -0.00025   0.00004  -0.00021   3.13954
   D35        0.04430   0.00000  -0.00006  -0.00045  -0.00051   0.04380
   D36        2.01346   0.00001  -0.00035   0.00022  -0.00013   2.01333
   D37       -2.58746   0.00000  -0.00061   0.00036  -0.00025  -2.58771
   D38        0.41163   0.00001  -0.00033   0.00016  -0.00017   0.41146
   D39       -1.05910   0.00001  -0.00050   0.00038  -0.00011  -1.05921
   D40       -1.18339   0.00000  -0.00058   0.00081   0.00023  -1.18316
   D41        0.49888  -0.00001  -0.00084   0.00094   0.00010   0.49898
   D42       -2.78522   0.00000  -0.00056   0.00074   0.00019  -2.78503
   D43        2.02724   0.00000  -0.00073   0.00097   0.00024   2.02748
   D44        1.06002   0.00000   0.00014  -0.00006   0.00008   1.06010
   D45       -3.09918   0.00000   0.00011   0.00002   0.00013  -3.09905
   D46       -1.04599   0.00001   0.00012   0.00016   0.00028  -1.04571
   D47       -1.03891  -0.00001   0.00011  -0.00012  -0.00001  -1.03892
   D48        1.08508   0.00000   0.00007  -0.00003   0.00004   1.08512
   D49        3.13828   0.00000   0.00008   0.00011   0.00019   3.13846
   D50       -3.12890   0.00000   0.00011  -0.00008   0.00003  -3.12887
   D51       -1.00491   0.00000   0.00007   0.00001   0.00008  -1.00483
   D52        1.04828   0.00001   0.00008   0.00014   0.00022   1.04851
   D53       -1.06907   0.00000  -0.00034   0.00072   0.00038  -1.06869
   D54        1.05454   0.00000  -0.00036   0.00063   0.00027   1.05481
   D55        3.13168   0.00000  -0.00034   0.00060   0.00026   3.13194
   D56        3.08358   0.00000  -0.00031   0.00066   0.00035   3.08393
   D57       -1.07600   0.00000  -0.00033   0.00057   0.00024  -1.07577
   D58        1.00114   0.00000  -0.00031   0.00054   0.00023   1.00136
   D59        1.04875   0.00000  -0.00035   0.00054   0.00019   1.04893
   D60       -3.11083   0.00000  -0.00037   0.00045   0.00008  -3.11076
   D61       -1.03369   0.00000  -0.00035   0.00042   0.00006  -1.03363
   D62       -0.88026   0.00001   0.00029   0.00079   0.00108  -0.87918
   D63        2.21868   0.00001  -0.00013   0.00127   0.00114   2.21982
   D64       -3.02529   0.00001   0.00032   0.00085   0.00117  -3.02412
   D65        0.07365   0.00001  -0.00010   0.00132   0.00123   0.07488
   D66        1.20975   0.00001   0.00034   0.00095   0.00128   1.21103
   D67       -1.97449   0.00001  -0.00008   0.00142   0.00134  -1.97315
   D68        2.93430   0.00001   0.00006   0.00050   0.00056   2.93486
   D69       -0.16228   0.00001   0.00050   0.00000   0.00049  -0.16178
   D70       -2.94867  -0.00003  -0.00013  -0.00098  -0.00111  -2.94979
   D71        0.14926  -0.00003  -0.00056  -0.00049  -0.00106   0.14821
   D72        0.03142   0.00002  -0.00054   0.00066   0.00012   0.03154
   D73       -0.12521   0.00003  -0.00003   0.00066   0.00063  -0.12458
   D74        2.39143   0.00001  -0.00010  -0.00030  -0.00040   2.39103
   D75       -1.04565   0.00000  -0.00003   0.00008   0.00005  -1.04559
   D76        1.07755   0.00000   0.00000   0.00016   0.00016   1.07771
   D77        3.10001   0.00000  -0.00002   0.00006   0.00004   3.10006
   D78       -3.13464   0.00000  -0.00004   0.00009   0.00005  -3.13459
   D79       -1.01145   0.00000  -0.00001   0.00017   0.00016  -1.01129
   D80        1.01102   0.00000  -0.00003   0.00007   0.00005   1.01106
   D81        1.06268   0.00000  -0.00003   0.00007   0.00004   1.06273
   D82       -3.09731   0.00000   0.00000   0.00015   0.00015  -3.09716
   D83       -1.07485   0.00000  -0.00002   0.00005   0.00004  -1.07481
   D84       -0.08361   0.00000   0.00003   0.00054   0.00057  -0.08303
   D85        3.03679   0.00001   0.00010   0.00072   0.00083   3.03762
   D86       -2.20488   0.00000   0.00000   0.00048   0.00048  -2.20440
   D87        0.91552   0.00000   0.00007   0.00066   0.00073   0.91625
   D88        2.05074   0.00001   0.00003   0.00056   0.00059   2.05133
   D89       -1.11205   0.00001   0.00010   0.00074   0.00084  -1.11120
   D90        3.11810   0.00001   0.00014   0.00018   0.00031   3.11842
   D91        0.01091   0.00000   0.00004   0.00009   0.00013   0.01104
   D92       -0.00498   0.00001   0.00008   0.00002   0.00009  -0.00489
   D93       -3.11217   0.00000  -0.00002  -0.00007  -0.00009  -3.11226
   D94       -3.11899  -0.00001  -0.00009  -0.00021  -0.00029  -3.11928
   D95       -0.00692   0.00000  -0.00009  -0.00007  -0.00016  -0.00708
   D96        0.00660  -0.00001  -0.00003  -0.00006  -0.00010   0.00650
   D97        3.11867   0.00000  -0.00003   0.00007   0.00004   3.11871
   D98        0.00153  -0.00001  -0.00009   0.00004  -0.00005   0.00148
   D99       -2.90800  -0.00001  -0.00027  -0.00025  -0.00052  -2.90853
   D100       3.11169   0.00000   0.00000   0.00011   0.00011   3.11180
   D101       0.20216   0.00000  -0.00018  -0.00018  -0.00036   0.20180
   D102      -0.00601   0.00000  -0.00002   0.00009   0.00007  -0.00594
   D103       3.09496   0.00000  -0.00007   0.00000  -0.00007   3.09489
   D104      -3.11797  -0.00001  -0.00002  -0.00004  -0.00006  -3.11803
   D105      -0.01699   0.00000  -0.00007  -0.00014  -0.00021  -0.01720
   D106       0.00276   0.00000   0.00007  -0.00008  -0.00001   0.00275
   D107       2.90874   0.00000   0.00026   0.00019   0.00045   2.90920
   D108      -3.09809   0.00000   0.00012   0.00002   0.00014  -3.09795
   D109      -0.19210   0.00000   0.00030   0.00030   0.00060  -0.19150
   D110      -0.57806   0.00000  -0.00065   0.00021  -0.00044  -0.57850
   D111      -2.10351   0.00000  -0.00056  -0.00001  -0.00057  -2.10408
   D112       1.06913   0.00000  -0.00058   0.00020  -0.00039   1.06874
   D113       2.69964   0.00001  -0.00044   0.00030  -0.00014   2.69950
   D114       2.84224   0.00000  -0.00087  -0.00013  -0.00100   2.84123
   D115       1.31678   0.00000  -0.00078  -0.00034  -0.00113   1.31566
   D116      -1.79376   0.00000  -0.00081  -0.00014  -0.00095  -1.79471
   D117      -0.16325   0.00001  -0.00067  -0.00003  -0.00070  -0.16395
   D118      -1.05871   0.00000   0.00011  -0.00018  -0.00007  -1.05878
   D119       3.09906   0.00000   0.00004  -0.00022  -0.00018   3.09888
   D120       1.07492   0.00000   0.00004  -0.00019  -0.00015   1.07477
   D121       1.04993   0.00000   0.00012  -0.00016  -0.00005   1.04988
   D122      -1.07549   0.00000   0.00005  -0.00021  -0.00016  -1.07565
   D123      -3.09963   0.00000   0.00005  -0.00018  -0.00012  -3.09976
   D124      -3.14073   0.00000   0.00015  -0.00019  -0.00005  -3.14078
   D125       1.01704   0.00000   0.00007  -0.00023  -0.00016   1.01688
   D126      -1.00711   0.00000   0.00008  -0.00020  -0.00012  -1.00723
   D127       0.29581   0.00000   0.00036  -0.00037  -0.00001   0.29580
   D128      -2.83334  -0.00001   0.00021  -0.00095  -0.00074  -2.83408
   D129       2.41833   0.00001   0.00044  -0.00035   0.00009   2.41842
   D130      -0.71082   0.00000   0.00028  -0.00093  -0.00065  -0.71146
   D131      -1.83036   0.00000   0.00044  -0.00037   0.00007  -1.83029
   D132       1.32368  -0.00001   0.00029  -0.00095  -0.00066   1.32302
   D133      -3.12219  -0.00001  -0.00016  -0.00022  -0.00038  -3.12256
   D134       0.00835   0.00000  -0.00014  -0.00021  -0.00035   0.00800
   D135       0.00869   0.00000  -0.00003   0.00028   0.00026   0.00894
   D136       3.13922   0.00001  -0.00001   0.00029   0.00028   3.13950
   D137       3.12442   0.00001   0.00013   0.00022   0.00035   3.12477
   D138      -0.00302   0.00000   0.00016   0.00014   0.00030  -0.00272
   D139      -0.00759   0.00000   0.00001  -0.00023  -0.00021  -0.00781
   D140      -3.13503   0.00000   0.00004  -0.00030  -0.00026  -3.13530
   D141      -0.00660   0.00000   0.00003  -0.00024  -0.00021  -0.00681
   D142       2.96052   0.00001   0.00027   0.00040   0.00067   2.96120
   D143      -3.13811   0.00000   0.00001  -0.00024  -0.00023  -3.13834
   D144      -0.17099   0.00000   0.00026   0.00040   0.00065  -0.17034
   D145       0.00384   0.00000   0.00000   0.00009   0.00009   0.00393
   D146      -3.11000   0.00000   0.00012  -0.00007   0.00004  -3.10996
   D147       3.13126   0.00001  -0.00003   0.00017   0.00014   3.13140
   D148       0.01742   0.00000   0.00009   0.00001   0.00009   0.01751
   D149       0.00161   0.00000  -0.00002   0.00009   0.00007   0.00167
   D150      -2.96955   0.00000  -0.00022  -0.00049  -0.00072  -2.97026
   D151       3.11544   0.00000  -0.00013   0.00024   0.00011   3.11555
   D152       0.14429   0.00000  -0.00033  -0.00034  -0.00067   0.14362
   D153      -1.46260   0.00001  -0.00026   0.00080   0.00053  -1.46207
   D154       0.19784   0.00001  -0.00034   0.00098   0.00064   0.19849
   D155       1.70795  -0.00001  -0.00038   0.00079   0.00041   1.70836
   D156      -3.10240  -0.00002  -0.00041   0.00057   0.00016  -3.10224
   D157       1.47323   0.00002   0.00000   0.00153   0.00153   1.47476
   D158       3.13368   0.00001  -0.00007   0.00171   0.00164   3.13532
   D159      -1.63940   0.00000  -0.00011   0.00152   0.00141  -1.63799
   D160      -0.16656  -0.00001  -0.00015   0.00130   0.00115  -0.16541
   D161       0.09240  -0.00001   0.00050  -0.00039   0.00011   0.09251
   D162      -2.50198   0.00002   0.00030   0.00066   0.00096  -2.50102
   D163       1.73623  -0.00001   0.00007  -0.00112  -0.00104   1.73518
   D164       0.06797  -0.00001   0.00015  -0.00129  -0.00114   0.06683
   D165      -1.45386   0.00001   0.00020  -0.00115  -0.00095  -1.45482
   D166      -2.91670   0.00002   0.00023  -0.00089  -0.00066  -2.91736
   D167      -0.73473   0.00001  -0.00011  -0.00007  -0.00018  -0.73491
   D168      -2.40299   0.00002  -0.00003  -0.00024  -0.00027  -2.40326
   D169       2.35837   0.00003   0.00002  -0.00011  -0.00009   2.35828
   D170       0.89553   0.00004   0.00005   0.00015   0.00020   0.89573
   D171       0.81645   0.00002   0.00051  -0.00050   0.00002   0.81646
   D172      -2.34260   0.00002   0.00050  -0.00037   0.00012  -2.34247
   D173       0.10524   0.00000  -0.00021  -0.00003  -0.00023   0.10501
   D174      -3.08900  -0.00001  -0.00026  -0.00024  -0.00050  -3.08951
   D175      -3.01957   0.00000  -0.00019  -0.00015  -0.00034  -3.01991
   D176       0.06937  -0.00001  -0.00025  -0.00037  -0.00061   0.06876
   D177      -1.15758   0.00000  -0.00014  -0.00082  -0.00096  -1.15855
   D178       0.88865   0.00000  -0.00012  -0.00080  -0.00093   0.88772
   D179       3.01614  -0.00001  -0.00017  -0.00085  -0.00102   3.01512
   D180       1.96741   0.00000  -0.00016  -0.00070  -0.00086   1.96655
   D181      -2.26954   0.00000  -0.00014  -0.00068  -0.00082  -2.27037
   D182      -0.14205  -0.00001  -0.00018  -0.00073  -0.00091  -0.14297
   D183       3.08606   0.00001  -0.00051   0.00092   0.00041   3.08647
   D184       1.39427   0.00002  -0.00026   0.00076   0.00050   1.39477
   D185      -1.60554   0.00001  -0.00055   0.00096   0.00041  -1.60513
   D186      -0.14618   0.00001  -0.00041   0.00069   0.00028  -0.14590
   D187      -1.37002   0.00000   0.00032   0.00020   0.00052  -1.36950
   D188       0.65560  -0.00001   0.00030   0.00022   0.00052   0.65613
   D189       2.72976   0.00001   0.00032   0.00027   0.00059   2.73035
   D190       1.82410   0.00001   0.00037   0.00042   0.00079   1.82489
   D191      -2.43346   0.00000   0.00036   0.00043   0.00079  -2.43267
   D192      -0.35930   0.00001   0.00037   0.00048   0.00086  -0.35844
   D193       0.74625   0.00000  -0.00023   0.00014  -0.00009   0.74616
   D194      -2.47017   0.00003  -0.00016   0.00085   0.00069  -2.46948
   D195      -1.32871  -0.00001  -0.00031   0.00012  -0.00018  -1.32889
   D196       1.73805   0.00002  -0.00024   0.00084   0.00060   1.73865
   D197       2.90023  -0.00002  -0.00024   0.00008  -0.00016   2.90007
   D198      -0.31620   0.00001  -0.00017   0.00079   0.00062  -0.31558
   D199       0.90421   0.00000   0.00023   0.00012   0.00034   0.90456
   D200      -2.15747  -0.00003   0.00016  -0.00064  -0.00048  -2.15796
   D201       0.00460  -0.00003   0.00023  -0.00045  -0.00021   0.00439
   D202      -2.90105  -0.00004  -0.00038  -0.00062  -0.00100  -2.90205
   D203       3.06873   0.00000   0.00031   0.00029   0.00059   3.06932
   D204       0.16307  -0.00001  -0.00031   0.00012  -0.00019   0.16288
   D205       2.11950   0.00000   0.00023  -0.00032  -0.00009   2.11941
   D206      -2.65153   0.00000   0.00017  -0.00015   0.00003  -2.65150
   D207       0.48140   0.00001   0.00016  -0.00026  -0.00010   0.48130
   D208      -1.16150   0.00000   0.00004  -0.00042  -0.00039  -1.16189
   D209      -2.48986   0.00001   0.00060  -0.00062  -0.00002  -2.48989
   D210      -0.39918   0.00000   0.00057  -0.00068  -0.00011  -0.39929
   D211       1.67737   0.00000   0.00053  -0.00061  -0.00008   1.67729
   D212       0.88448   0.00000   0.00000  -0.00080  -0.00080   0.88368
   D213       2.97516  -0.00001  -0.00003  -0.00085  -0.00088   2.97428
   D214      -1.23147  -0.00001  -0.00007  -0.00079  -0.00086  -1.23233
         Item               Value     Threshold  Converged?
 Maximum Force            0.000087     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.007356     0.001800     NO 
 RMS     Displacement     0.001495     0.001200     NO 
 Predicted change in Energy=-5.675770D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.818324   -2.722192   -3.551753
      2          6           0       -3.151294   -1.324081   -3.622263
      3          6           0       -1.920190   -1.189127   -2.768481
      4          6           0       -1.586121   -0.307424   -1.751242
      5          7           0       -0.800823   -2.026527   -2.901991
      6          6           0        0.149500   -1.635301   -1.990439
      7          7           0       -0.291862   -0.590949   -1.273363
      8          6           0       -5.095864   -1.107970   -0.168690
      9          6           0       -5.827992   -0.076103    0.717427
     10          6           0       -5.274401    1.361106    0.552115
     11          6           0       -3.803364    1.431958    0.955699
     12          8           0       -3.418596    0.954981    2.075886
     13          8           0       -2.954638    1.961159    0.071841
     14          6           0       -1.991799   -4.251483    3.026107
     15          6           0       -0.671417   -3.883983    3.735073
     16          6           0        0.081872   -2.772936    3.051510
     17          6           0       -0.126917   -2.072456    1.872984
     18          7           0        1.244115   -2.203982    3.600439
     19          6           0        1.683946   -1.203258    2.768595
     20          7           0        0.873566   -1.097732    1.706130
     21          6           0        4.983471   -3.697356   -1.382561
     22          6           0        5.312678   -2.338303   -2.036645
     23          6           0        4.302364   -1.279569   -1.685584
     24          6           0        3.346659   -1.208500   -0.682282
     25          7           0        4.151026   -0.083157   -2.404359
     26          6           0        3.131560    0.647796   -1.836218
     27          7           0        2.623126   -0.011658   -0.788769
     28          1           0       -4.721739   -2.742814   -4.172451
     29          1           0       -4.104709   -2.967230   -2.522931
     30          1           0       -3.150540   -3.513892   -3.919001
     31          1           0       -3.867846   -0.562616   -3.296149
     32          1           0       -2.908295   -1.092525   -4.670540
     33          1           0       -2.184620    0.487294   -1.329219
     34          1           0       -0.716116   -2.797368   -3.551435
     35          1           0        1.109934   -2.112209   -1.885966
     36          1           0       -4.029829   -1.155916    0.086156
     37          1           0       -5.183931   -0.843372   -1.232048
     38          1           0       -5.523441   -2.110854   -0.034344
     39          1           0       -6.900389   -0.076069    0.475339
     40          1           0       -5.728284   -0.363652    1.771274
     41          1           0       -5.379581    1.709920   -0.481702
     42          1           0       -5.844030    2.042182    1.200220
     43          1           0       -2.669545   -3.390819    2.983430
     44          1           0       -2.499657   -5.056994    3.568026
     45          1           0       -1.809802   -4.598837    2.001332
     46          1           0       -0.893230   -3.585473    4.770798
     47          1           0       -0.032469   -4.778221    3.799107
     48          1           0       -0.927607   -2.178800    1.160450
     49          1           0        1.669243   -2.471391    4.479152
     50          1           0        2.533303   -0.569853    2.964395
     51          1           0        4.976654   -3.620264   -0.288516
     52          1           0        4.003796   -4.067938   -1.707639
     53          1           0        5.737015   -4.443910   -1.657008
     54          1           0        5.354444   -2.460899   -3.129099
     55          1           0        6.317461   -2.018513   -1.722639
     56          1           0        3.126012   -1.926366    0.090180
     57          1           0        4.693318    0.189815   -3.214294
     58          1           0        2.776992    1.598902   -2.199217
     59          8           0       -0.834486    1.277293    1.129977
     60          1           0       -1.274141    0.930905    1.938460
     61          1           0       -1.687071    1.665416    0.583624
     62          6           0        2.763099    2.722097    1.618041
     63          8           0        2.158545    1.607498    1.627423
     64          7           0        2.134733    3.883824    1.272140
     65          6           0        0.693116    3.971573    1.008314
     66          6           0        0.290242    3.459412   -0.381917
     67          8           0        0.806811    2.384811   -0.840707
     68          7           0       -0.676225    4.144763   -1.022238
     69          1           0        0.156837    3.315125    1.706474
     70          1           0        0.369719    5.004769    1.169922
     71          1           0        2.680552    4.736562    1.238698
     72          1           0       -1.077692    4.953837   -0.559340
     73          6           0       -1.386969    3.640900   -2.214287
     74          1           0       -1.576648    4.467790   -2.905966
     75          1           0       -0.762665    2.890530   -2.703044
     76          1           0       -2.328285    3.177781   -1.895941
     77          6           0        4.223004    2.822488    2.016158
     78          1           0        4.320895    2.583402    3.081810
     79          1           0        4.799416    2.079065    1.456678
     80          1           0        4.650270    3.815220    1.842739
     81         12           0        0.816705    0.528879    0.281748
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0973898      0.0737532      0.0668263
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.3496897160 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32547 LenP2D=  116685.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000291   -0.000023    0.000147 Ang=  -0.04 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347471     A.U. after    8 cycles
            NFock=  8  Conv=0.47D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32547 LenP2D=  116685.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000003839    0.000012380   -0.000001001
      3        6          -0.000002531    0.000011116   -0.000026595
      4        6           0.000022041   -0.000019573    0.000015414
      5        7           0.000001111   -0.000003748    0.000027699
      6        6          -0.000011826    0.000021774   -0.000023533
      7        7           0.000015002    0.000017248   -0.000011268
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000011453    0.000010575   -0.000007028
     10        6           0.000004622   -0.000003633   -0.000005554
     11        6          -0.000029966   -0.000040752    0.000010019
     12        8           0.000091647    0.000019217    0.000009230
     13        8          -0.000063984   -0.000012119    0.000019321
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000810   -0.000002056   -0.000000598
     16        6           0.000016228    0.000002029   -0.000009065
     17        6           0.000000532   -0.000017395   -0.000001521
     18        7          -0.000029813    0.000023125   -0.000007581
     19        6           0.000004346   -0.000034400    0.000014605
     20        7           0.000002733    0.000003517    0.000019479
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000003731    0.000007488   -0.000006079
     23        6           0.000018063   -0.000033675    0.000019949
     24        6          -0.000022066    0.000000169    0.000015950
     25        7           0.000012216    0.000045794   -0.000002333
     26        6          -0.000028616   -0.000019925   -0.000023532
     27        7          -0.000037693    0.000002318   -0.000049209
     28        1          -0.000000010    0.000001513    0.000001248
     29        1           0.000001244    0.000000005   -0.000000026
     30        1          -0.000001739    0.000001177    0.000001022
     31        1          -0.000002821   -0.000000784   -0.000000688
     32        1           0.000001392   -0.000004481   -0.000001005
     33        1          -0.000016077    0.000002661    0.000003760
     34        1          -0.000000804   -0.000002645    0.000004694
     35        1           0.000001454   -0.000000043    0.000008803
     36        1          -0.000000619    0.000000030    0.000001101
     37        1           0.000000758   -0.000001398    0.000000587
     38        1          -0.000000122    0.000002094    0.000001171
     39        1           0.000005158    0.000001834    0.000000766
     40        1           0.000002500   -0.000002466   -0.000000094
     41        1           0.000000174    0.000000313    0.000002513
     42        1           0.000005921    0.000000098    0.000000339
     43        1          -0.000000264   -0.000000389   -0.000001551
     44        1           0.000000603   -0.000002515   -0.000001628
     45        1           0.000000287   -0.000001671    0.000000429
     46        1          -0.000004050   -0.000003125    0.000001202
     47        1           0.000004230   -0.000001551   -0.000001571
     48        1          -0.000004249    0.000004484   -0.000000083
     49        1           0.000003299    0.000002541    0.000002512
     50        1           0.000002235    0.000010578   -0.000009042
     51        1          -0.000000529    0.000000481   -0.000000616
     52        1           0.000000378    0.000001449   -0.000000052
     53        1          -0.000001212    0.000000676    0.000000856
     54        1          -0.000000565    0.000001220    0.000000168
     55        1           0.000003017   -0.000006112   -0.000001109
     56        1          -0.000000081    0.000005066   -0.000001079
     57        1          -0.000003138    0.000001551    0.000001984
     58        1           0.000009251    0.000001896    0.000015912
     59        8           0.000049054   -0.000089087   -0.000041647
     60        1          -0.000125667    0.000011005   -0.000011738
     61        1           0.000079261    0.000077334   -0.000008576
     62        6          -0.000023974   -0.000091512    0.000052891
     63        8          -0.000004916    0.000091939   -0.000046018
     64        7           0.000004874    0.000039971    0.000018173
     65        6          -0.000012535   -0.000008309   -0.000024466
     66        6           0.000018162   -0.000055387   -0.000024611
     67        8          -0.000013166    0.000043003   -0.000012210
     68        7           0.000020905    0.000013234    0.000008985
     69        1           0.000000742   -0.000001630    0.000002814
     70        1           0.000001676    0.000003338    0.000002859
     71        1           0.000001854   -0.000000956   -0.000007867
     72        1          -0.000013976    0.000010927   -0.000009314
     73        6          -0.000007485   -0.000000321   -0.000008916
     74        1           0.000007898   -0.000000651    0.000005110
     75        1           0.000002178   -0.000001134   -0.000001081
     76        1           0.000001589    0.000002019   -0.000000582
     77        6           0.000004240   -0.000000684   -0.000011447
     78        1           0.000001761    0.000002176    0.000001480
     79        1          -0.000001224    0.000001407   -0.000002411
     80        1          -0.000000394    0.000000469    0.000006482
     81       12           0.000046156   -0.000047012    0.000096270
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000125667 RMS     0.000022592

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000077593 RMS     0.000010593
 Search for a local minimum.
 Step number  16 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14   15   16
 DE= -6.34D-07 DEPred=-5.68D-07 R= 1.12D+00
 Trust test= 1.12D+00 RLast= 8.51D-03 DXMaxT set to 4.41D-01
 ITU=  0  1  1  1  1  1  1  1  1  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00162   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00330   0.00337   0.00406   0.00500   0.00525
     Eigenvalues ---    0.00558   0.00684   0.00753   0.00786   0.00880
     Eigenvalues ---    0.00969   0.01117   0.01173   0.01294   0.01313
     Eigenvalues ---    0.01347   0.01368   0.01418   0.01474   0.01499
     Eigenvalues ---    0.01549   0.01742   0.01815   0.01827   0.01850
     Eigenvalues ---    0.01862   0.01905   0.01966   0.02014   0.02018
     Eigenvalues ---    0.02100   0.02139   0.02200   0.02223   0.02273
     Eigenvalues ---    0.02283   0.02360   0.02525   0.02701   0.02953
     Eigenvalues ---    0.03118   0.03473   0.03566   0.03728   0.03785
     Eigenvalues ---    0.04053   0.04118   0.04279   0.04350   0.04739
     Eigenvalues ---    0.04879   0.05188   0.05346   0.05366   0.05378
     Eigenvalues ---    0.05389   0.05395   0.05440   0.05458   0.05472
     Eigenvalues ---    0.05512   0.05514   0.05532   0.05643   0.05985
     Eigenvalues ---    0.06024   0.06645   0.06904   0.06913   0.07283
     Eigenvalues ---    0.07451   0.07486   0.07649   0.07696   0.08084
     Eigenvalues ---    0.08290   0.09037   0.09186   0.09311   0.09468
     Eigenvalues ---    0.09585   0.09685   0.09810   0.10060   0.10961
     Eigenvalues ---    0.11386   0.11716   0.11990   0.12325   0.12717
     Eigenvalues ---    0.12825   0.12940   0.13037   0.13801   0.14446
     Eigenvalues ---    0.14979   0.15755   0.15961   0.15977   0.15986
     Eigenvalues ---    0.15987   0.15993   0.15994   0.15997   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16002   0.16004   0.16008   0.16010
     Eigenvalues ---    0.16019   0.16029   0.16056   0.16067   0.16435
     Eigenvalues ---    0.17130   0.17680   0.19111   0.20515   0.21329
     Eigenvalues ---    0.21588   0.21726   0.21999   0.22169   0.22472
     Eigenvalues ---    0.22767   0.22863   0.23107   0.23508   0.23552
     Eigenvalues ---    0.23788   0.24377   0.24478   0.24484   0.24744
     Eigenvalues ---    0.24938   0.25052   0.25749   0.27310   0.27722
     Eigenvalues ---    0.28017   0.28107   0.28151   0.28291   0.29535
     Eigenvalues ---    0.30564   0.30673   0.31402   0.31537   0.31689
     Eigenvalues ---    0.32050   0.33597   0.33628   0.33642   0.33688
     Eigenvalues ---    0.33692   0.33758   0.33763   0.33783   0.33804
     Eigenvalues ---    0.33867   0.33974   0.33982   0.34011   0.34029
     Eigenvalues ---    0.34044   0.34059   0.34076   0.34094   0.34101
     Eigenvalues ---    0.34126   0.34165   0.34174   0.34175   0.34224
     Eigenvalues ---    0.34254   0.34265   0.34267   0.34287   0.34423
     Eigenvalues ---    0.34623   0.34982   0.35558   0.36088   0.36295
     Eigenvalues ---    0.36311   0.36331   0.36365   0.36432   0.39031
     Eigenvalues ---    0.39459   0.39872   0.42468   0.42621   0.42823
     Eigenvalues ---    0.45130   0.45179   0.45244   0.45502   0.45561
     Eigenvalues ---    0.45599   0.45613   0.45701   0.48640   0.48750
     Eigenvalues ---    0.48889   0.49138   0.49540   0.54792   0.54910
     Eigenvalues ---    0.55346   0.55746   0.55947   0.71197   0.71493
     Eigenvalues ---    0.750991000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-1.61208572D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.35016   -0.10858   -0.28297   -0.08201    0.12341
 Iteration  1 RMS(Cart)=  0.00161726 RMS(Int)=  0.00000050
 Iteration  2 RMS(Cart)=  0.00000129 RMS(Int)=  0.00000015
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000015
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00001   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00000   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387   0.00000   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843  -0.00001   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722   0.00000   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478   0.00000   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00000   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729   0.00000   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527  -0.00001   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00001   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93036   0.00000   0.00002  -0.00001   0.00001   2.93037
    R2        2.07169   0.00000   0.00000   0.00000   0.00000   2.07169
    R3        2.07055   0.00000   0.00000   0.00000   0.00000   2.07056
    R4        2.07663   0.00000   0.00000   0.00000   0.00000   2.07663
    R5        2.84262   0.00000   0.00003   0.00000   0.00003   2.84265
    R6        2.06977   0.00000   0.00000   0.00000  -0.00001   2.06976
    R7        2.08003   0.00000   0.00000   0.00001   0.00000   2.08003
    R8        2.62106   0.00000   0.00001   0.00002   0.00004   2.62109
    R9        2.65373  -0.00001  -0.00001  -0.00002  -0.00003   2.65371
   R10        2.66167   0.00001   0.00000   0.00000   0.00001   2.66168
   R11        2.04220   0.00000   0.00000   0.00001   0.00001   2.04221
   R12        2.59595   0.00001   0.00002   0.00000   0.00003   2.59597
   R13        1.91147   0.00000   0.00000   0.00000   0.00000   1.91147
   R14        2.53510   0.00002  -0.00002   0.00003   0.00000   2.53510
   R15        2.03599   0.00000   0.00000   0.00000   0.00000   2.03599
   R16        4.18364   0.00001  -0.00021  -0.00004  -0.00024   4.18340
   R17        2.91898   0.00001   0.00002   0.00002   0.00004   2.91901
   R18        2.07326   0.00000  -0.00001  -0.00001  -0.00002   2.07324
   R19        2.07741   0.00000  -0.00001   0.00000   0.00000   2.07740
   R20        2.07582   0.00000   0.00000   0.00000   0.00000   2.07582
   R21        2.92716   0.00002  -0.00004   0.00001  -0.00003   2.92713
   R22        2.07753   0.00000   0.00000  -0.00001  -0.00001   2.07752
   R23        2.07287   0.00000  -0.00002   0.00000  -0.00002   2.07285
   R24        2.88569  -0.00001   0.00005   0.00000   0.00005   2.88574
   R25        2.07140   0.00000   0.00001   0.00001   0.00002   2.07141
   R26        2.07731   0.00000   0.00000   0.00000   0.00001   2.07732
   R27        2.41292   0.00001   0.00005   0.00007   0.00012   2.41303
   R28        2.52234   0.00000  -0.00011  -0.00009  -0.00020   2.52214
   R29        4.06100  -0.00007  -0.00118  -0.00230  -0.00348   4.05752
   R30        2.64299   0.00008   0.00053   0.00109   0.00162   2.64461
   R31        2.91600   0.00000   0.00000   0.00000   0.00000   2.91600
   R32        2.07173   0.00000   0.00000   0.00000   0.00000   2.07174
   R33        2.07047   0.00000   0.00000   0.00000   0.00000   2.07047
   R34        2.07349   0.00000   0.00000   0.00000   0.00000   2.07349
   R35        2.84661  -0.00001   0.00002   0.00000   0.00003   2.84664
   R36        2.07959   0.00000   0.00000   0.00000   0.00000   2.07959
   R37        2.08043   0.00000   0.00000   0.00000   0.00001   2.08044
   R38        2.62065   0.00001   0.00005   0.00002   0.00007   2.62073
   R39        2.65629  -0.00003  -0.00002  -0.00004  -0.00006   2.65622
   R40        2.65834   0.00000  -0.00002   0.00001  -0.00001   2.65833
   R41        2.03540   0.00000   0.00001   0.00001   0.00002   2.03542
   R42        2.59579   0.00002   0.00005   0.00004   0.00009   2.59588
   R43        1.91262   0.00000   0.00000   0.00000   0.00000   1.91262
   R44        2.53300   0.00000  -0.00004  -0.00001  -0.00005   2.53294
   R45        2.03613   0.00000   0.00001   0.00000   0.00001   2.03614
   R46        4.08721  -0.00002   0.00050  -0.00002   0.00049   4.08770
   R47        2.91730   0.00000  -0.00001  -0.00001  -0.00002   2.91728
   R48        2.07261   0.00000   0.00000   0.00000   0.00000   2.07262
   R49        2.07248   0.00000  -0.00001   0.00000   0.00000   2.07248
   R50        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R51        2.84396   0.00000  -0.00001   0.00000  -0.00001   2.84395
   R52        2.07890   0.00000  -0.00001   0.00000   0.00000   2.07889
   R53        2.07909   0.00000   0.00001   0.00001   0.00002   2.07911
   R54        2.62191   0.00001   0.00005   0.00003   0.00008   2.62199
   R55        2.65299  -0.00004  -0.00005  -0.00007  -0.00013   2.65287
   R56        2.65052   0.00000  -0.00002  -0.00001  -0.00003   2.65049
   R57        2.03593   0.00000   0.00000   0.00000   0.00000   2.03593
   R58        2.60233   0.00002   0.00007   0.00006   0.00013   2.60246
   R59        1.91282   0.00000   0.00000   0.00000   0.00000   1.91281
   R60        2.52866   0.00000  -0.00005  -0.00002  -0.00007   2.52859
   R61        2.03713   0.00000   0.00002   0.00001   0.00002   2.03715
   R62        4.09741  -0.00005   0.00072  -0.00017   0.00055   4.09797
   R63        1.85821   0.00003   0.00003   0.00009   0.00012   1.85833
   R64        2.04932  -0.00002  -0.00026  -0.00042  -0.00068   2.04864
   R65        3.78231   0.00001   0.00027   0.00024   0.00051   3.78282
   R66        2.39623   0.00005  -0.00004   0.00004   0.00000   2.39623
   R67        2.58008  -0.00004   0.00003  -0.00004  -0.00001   2.58007
   R68        2.86585   0.00001   0.00002  -0.00001   0.00000   2.86585
   R69        4.12930  -0.00001  -0.00006  -0.00020  -0.00026   4.12904
   R70        2.77447  -0.00001  -0.00004  -0.00004  -0.00008   2.77439
   R71        1.91432   0.00000  -0.00001   0.00001   0.00000   1.91432
   R72        2.90143  -0.00002   0.00001  -0.00005  -0.00004   2.90139
   R73        2.07521   0.00000   0.00002  -0.00003  -0.00001   2.07521
   R74        2.06854   0.00000  -0.00001   0.00001   0.00000   2.06854
   R75        2.41419   0.00003  -0.00001   0.00004   0.00004   2.41423
   R76        2.54502  -0.00002  -0.00001  -0.00007  -0.00008   2.54494
   R77        4.09878  -0.00003  -0.00055  -0.00016  -0.00071   4.09808
   R78        1.91791   0.00000  -0.00001   0.00000  -0.00002   1.91789
   R79        2.79016  -0.00001   0.00001  -0.00005  -0.00004   2.79012
   R80        2.06849   0.00000  -0.00001   0.00001   0.00000   2.06849
   R81        2.06291   0.00000   0.00001   0.00001   0.00002   2.06293
   R82        2.07173   0.00000   0.00002  -0.00001   0.00001   2.07174
   R83        2.07213   0.00000   0.00000   0.00001   0.00000   2.07213
   R84        2.06832   0.00000   0.00000  -0.00001  -0.00001   2.06830
   R85        2.06849   0.00000  -0.00001   0.00000   0.00000   2.06849
    A1        1.92377   0.00000  -0.00001  -0.00001  -0.00002   1.92375
    A2        1.93559   0.00000  -0.00001   0.00001   0.00001   1.93560
    A3        1.95300   0.00000   0.00002   0.00001   0.00003   1.95303
    A4        1.88813   0.00000   0.00000   0.00000   0.00000   1.88813
    A5        1.87340   0.00000   0.00000  -0.00002  -0.00002   1.87337
    A6        1.88758   0.00000   0.00001   0.00000   0.00001   1.88759
    A7        1.99010   0.00001   0.00004   0.00000   0.00004   1.99014
    A8        1.90908   0.00000  -0.00001   0.00001   0.00000   1.90908
    A9        1.90492   0.00000   0.00000   0.00002   0.00001   1.90493
   A10        1.87975   0.00000   0.00005   0.00000   0.00005   1.87980
   A11        1.91877   0.00000  -0.00006  -0.00002  -0.00008   1.91869
   A12        1.85640   0.00000  -0.00001  -0.00001  -0.00003   1.85638
   A13        2.30557   0.00000   0.00010   0.00005   0.00015   2.30572
   A14        2.14707  -0.00001  -0.00010  -0.00009  -0.00019   2.14688
   A15        1.83052   0.00001  -0.00001   0.00004   0.00003   1.83055
   A16        1.92005   0.00000  -0.00002  -0.00001  -0.00003   1.92002
   A17        2.24017  -0.00002   0.00000  -0.00004  -0.00004   2.24012
   A18        2.12284   0.00001   0.00002   0.00005   0.00007   2.12292
   A19        1.89496  -0.00001   0.00002  -0.00005  -0.00002   1.89494
   A20        2.19226   0.00000  -0.00005   0.00000  -0.00005   2.19222
   A21        2.19586   0.00001   0.00002   0.00004   0.00007   2.19592
   A22        1.92709   0.00000  -0.00004   0.00005   0.00001   1.92710
   A23        2.15912  -0.00001   0.00001  -0.00006  -0.00005   2.15907
   A24        2.19697   0.00000   0.00003   0.00001   0.00004   2.19700
   A25        1.85216  -0.00001   0.00004  -0.00003   0.00001   1.85217
   A26        2.21008   0.00000   0.00002   0.00013   0.00015   2.21024
   A27        2.21994   0.00001  -0.00005  -0.00009  -0.00014   2.21980
   A28        1.93530   0.00000  -0.00005  -0.00003  -0.00008   1.93522
   A29        1.93493   0.00000   0.00001  -0.00001  -0.00001   1.93493
   A30        1.93396   0.00000   0.00000   0.00003   0.00003   1.93399
   A31        1.88920   0.00000   0.00006   0.00002   0.00008   1.88928
   A32        1.88589   0.00000   0.00000   0.00000   0.00000   1.88590
   A33        1.88270   0.00000  -0.00002  -0.00001  -0.00002   1.88267
   A34        1.97056   0.00000  -0.00010  -0.00003  -0.00013   1.97043
   A35        1.91350   0.00000   0.00004  -0.00004   0.00001   1.91351
   A36        1.91022   0.00000  -0.00003   0.00001  -0.00001   1.91020
   A37        1.90190   0.00000   0.00006   0.00000   0.00006   1.90196
   A38        1.88943   0.00000  -0.00002   0.00003   0.00001   1.88944
   A39        1.87573   0.00000   0.00005   0.00003   0.00008   1.87581
   A40        1.93813   0.00000  -0.00003   0.00005   0.00002   1.93815
   A41        1.94080   0.00000  -0.00001   0.00004   0.00002   1.94082
   A42        1.90366   0.00000   0.00010   0.00005   0.00015   1.90381
   A43        1.90386   0.00000  -0.00003  -0.00001  -0.00004   1.90382
   A44        1.89085   0.00000   0.00002  -0.00009  -0.00006   1.89079
   A45        1.88512   0.00000  -0.00005  -0.00005  -0.00010   1.88503
   A46        2.09997  -0.00001  -0.00005  -0.00008  -0.00013   2.09983
   A47        2.04421   0.00002   0.00007   0.00009   0.00016   2.04438
   A48        2.13818  -0.00001  -0.00001  -0.00003  -0.00005   2.13813
   A49        1.82222   0.00003   0.00020   0.00048   0.00068   1.82290
   A50        1.82362  -0.00001  -0.00008  -0.00032  -0.00040   1.82322
   A51        1.93896   0.00000   0.00002   0.00000   0.00001   1.93897
   A52        1.92247   0.00000  -0.00002   0.00000  -0.00001   1.92246
   A53        1.94182   0.00000  -0.00001   0.00001   0.00000   1.94182
   A54        1.88585   0.00000   0.00000  -0.00002  -0.00002   1.88582
   A55        1.89094   0.00000   0.00000   0.00000  -0.00001   1.89094
   A56        1.88188   0.00000   0.00001   0.00002   0.00003   1.88191
   A57        1.97694   0.00000   0.00010   0.00003   0.00013   1.97707
   A58        1.90133   0.00000  -0.00002  -0.00001  -0.00003   1.90130
   A59        1.90699   0.00000  -0.00003   0.00000  -0.00002   1.90696
   A60        1.90478   0.00000  -0.00001  -0.00001  -0.00001   1.90477
   A61        1.91269   0.00000  -0.00005  -0.00002  -0.00007   1.91261
   A62        1.85727   0.00000  -0.00001   0.00000  -0.00001   1.85726
   A63        2.32252   0.00000   0.00008   0.00004   0.00012   2.32264
   A64        2.13508  -0.00001  -0.00007  -0.00003  -0.00011   2.13497
   A65        1.82545   0.00000   0.00000  -0.00001  -0.00001   1.82544
   A66        1.92166   0.00000  -0.00002   0.00001  -0.00001   1.92165
   A67        2.24495  -0.00001  -0.00001  -0.00004  -0.00004   2.24491
   A68        2.11607   0.00001   0.00003   0.00003   0.00006   2.11613
   A69        1.89984   0.00000   0.00000   0.00001   0.00001   1.89986
   A70        2.18880   0.00000  -0.00004  -0.00001  -0.00005   2.18875
   A71        2.19413   0.00000   0.00004   0.00000   0.00004   2.19417
   A72        1.92174   0.00000  -0.00002  -0.00001  -0.00002   1.92171
   A73        2.17807  -0.00001  -0.00005  -0.00006  -0.00011   2.17796
   A74        2.18260   0.00002   0.00006   0.00007   0.00014   2.18273
   A75        1.85607   0.00000   0.00004  -0.00001   0.00003   1.85610
   A76        2.19016   0.00000  -0.00003  -0.00006  -0.00009   2.19007
   A77        2.21069   0.00000   0.00004   0.00007   0.00011   2.21080
   A78        1.94130   0.00000  -0.00002   0.00001  -0.00002   1.94128
   A79        1.94161   0.00000   0.00003   0.00000   0.00003   1.94164
   A80        1.92522   0.00000  -0.00001   0.00000  -0.00001   1.92521
   A81        1.89007   0.00000   0.00001   0.00000   0.00001   1.89008
   A82        1.87761   0.00000   0.00000   0.00000   0.00000   1.87762
   A83        1.88585   0.00000   0.00000  -0.00002  -0.00002   1.88583
   A84        1.95771   0.00001   0.00000   0.00001   0.00001   1.95771
   A85        1.90788   0.00000   0.00002   0.00000   0.00002   1.90790
   A86        1.90680   0.00000  -0.00003   0.00001  -0.00001   1.90678
   A87        1.91297   0.00000   0.00004   0.00002   0.00005   1.91302
   A88        1.91988  -0.00001  -0.00003  -0.00003  -0.00006   1.91983
   A89        1.85578   0.00000   0.00000  -0.00001  -0.00001   1.85577
   A90        2.30116   0.00000  -0.00005  -0.00003  -0.00008   2.30108
   A91        2.15611   0.00000   0.00003   0.00003   0.00006   2.15617
   A92        1.82588   0.00000   0.00002   0.00000   0.00002   1.82590
   A93        1.92212   0.00001  -0.00004   0.00002  -0.00002   1.92210
   A94        2.24646  -0.00001   0.00002  -0.00003  -0.00001   2.24645
   A95        2.11456   0.00000   0.00002   0.00001   0.00003   2.11459
   A96        1.89750   0.00001  -0.00001   0.00000  -0.00001   1.89749
   A97        2.19166   0.00000  -0.00003   0.00000  -0.00002   2.19163
   A98        2.19394   0.00000   0.00003   0.00000   0.00004   2.19397
   A99        1.92053   0.00000  -0.00002   0.00001  -0.00001   1.92052
   A100       2.18081  -0.00002  -0.00008  -0.00011  -0.00018   2.18063
   A101       2.18148   0.00002   0.00010   0.00009   0.00019   2.18167
   A102       1.85871  -0.00001   0.00005  -0.00003   0.00002   1.85874
   A103       2.22057   0.00001  -0.00022  -0.00010  -0.00032   2.22025
   A104       2.18974   0.00000   0.00021   0.00014   0.00036   2.19010
   A105       1.76072   0.00000   0.00003  -0.00003   0.00000   1.76072
   A106       2.19639   0.00003  -0.00005   0.00006   0.00002   2.19640
   A107       2.17596  -0.00004  -0.00023  -0.00056  -0.00080   2.17517
   A108       2.08840   0.00001   0.00022   0.00041   0.00064   2.08904
   A109       2.12984   0.00002  -0.00003   0.00015   0.00012   2.12996
   A110       2.11204  -0.00002   0.00008  -0.00006   0.00002   2.11206
   A111       2.04118  -0.00001  -0.00005  -0.00009  -0.00014   2.04104
   A112       2.37764  -0.00005   0.00004   0.00012   0.00015   2.37779
   A113       2.15111   0.00001   0.00000   0.00001   0.00001   2.15112
   A114       2.06763  -0.00001  -0.00001  -0.00001  -0.00002   2.06761
   A115       2.06328   0.00000   0.00001  -0.00002  -0.00001   2.06327
   A116       1.98277  -0.00004  -0.00013  -0.00011  -0.00024   1.98253
   A117       1.90661   0.00001   0.00009   0.00008   0.00018   1.90679
   A118       1.89650   0.00001   0.00003   0.00001   0.00004   1.89654
   A119       1.82153   0.00001   0.00006  -0.00004   0.00002   1.82156
   A120       1.95090   0.00001  -0.00001   0.00004   0.00002   1.95092
   A121       1.90296   0.00000  -0.00003   0.00002  -0.00001   1.90295
   A122       2.09400   0.00001  -0.00003   0.00018   0.00015   2.09415
   A123       2.03650   0.00001   0.00001  -0.00003  -0.00002   2.03649
   A124       2.15014  -0.00003   0.00003  -0.00015  -0.00012   2.15002
   A125       2.13619   0.00000  -0.00002   0.00022   0.00020   2.13639
   A126       2.06314   0.00000   0.00004  -0.00001   0.00004   2.06318
   A127       2.15993  -0.00001   0.00004  -0.00010  -0.00006   2.15987
   A128       2.03740   0.00000   0.00004   0.00002   0.00006   2.03747
   A129       1.91324   0.00000  -0.00002   0.00000  -0.00002   1.91322
   A130       1.89732  -0.00001  -0.00004  -0.00001  -0.00005   1.89727
   A131       1.89973   0.00000  -0.00002  -0.00007  -0.00009   1.89964
   A132       1.91287   0.00000  -0.00004  -0.00001  -0.00005   1.91283
   A133       1.93245   0.00000   0.00009   0.00004   0.00012   1.93257
   A134       1.90782   0.00000   0.00004   0.00005   0.00009   1.90790
   A135       1.90353   0.00000   0.00007   0.00004   0.00010   1.90364
   A136       1.90479   0.00000   0.00001  -0.00003  -0.00003   1.90476
   A137       1.97600   0.00000  -0.00006  -0.00003  -0.00010   1.97591
   A138       1.87724   0.00000  -0.00002   0.00001  -0.00001   1.87722
   A139       1.89323   0.00000   0.00002   0.00003   0.00005   1.89328
   A140       1.90653   0.00000  -0.00001  -0.00001  -0.00002   1.90652
   A141       1.66629  -0.00001   0.00006  -0.00006   0.00000   1.66630
   A142       1.51503  -0.00001   0.00006  -0.00014  -0.00008   1.51495
   A143       1.64460   0.00001   0.00004   0.00010   0.00013   1.64473
   A144       1.63786   0.00002   0.00022   0.00029   0.00051   1.63837
   A145       1.68682   0.00000  -0.00012  -0.00001  -0.00013   1.68669
   A146       1.59461   0.00000   0.00000  -0.00012  -0.00012   1.59448
   A147       1.52030  -0.00001  -0.00010  -0.00016  -0.00026   1.52004
   A148       1.48620   0.00001  -0.00020  -0.00015  -0.00035   1.48585
   A149       1.53240   0.00002   0.00016   0.00019   0.00035   1.53275
   A150       1.63187   0.00000   0.00012   0.00023   0.00035   1.63222
   A151       1.46620  -0.00001  -0.00005  -0.00005  -0.00011   1.46609
   A152       1.46975   0.00001  -0.00016  -0.00002  -0.00018   1.46957
   A153       3.14533   0.00002   0.00005   0.00031   0.00037   3.14569
   A154       3.18659  -0.00002  -0.00004  -0.00021  -0.00025   3.18634
   A155       3.30416   0.00001   0.00028   0.00023   0.00051   3.30467
   A156       3.15963   0.00000   0.00009  -0.00004   0.00005   3.15968
   A157       3.38080   0.00001   0.00029   0.00028   0.00057   3.38137
   A158       3.00518  -0.00001  -0.00015  -0.00032  -0.00047   3.00471
   A159       3.07254  -0.00001  -0.00003  -0.00015  -0.00018   3.07236
   A160       3.28402   0.00000  -0.00011  -0.00014  -0.00025   3.28377
    D1        3.11377   0.00000   0.00003  -0.00008  -0.00005   3.11372
    D2        1.00813   0.00000  -0.00005  -0.00009  -0.00014   1.00799
    D3       -1.01635   0.00000  -0.00002  -0.00009  -0.00011  -1.01646
    D4        1.02324   0.00000   0.00004  -0.00009  -0.00005   1.02320
    D5       -1.08240   0.00000  -0.00004  -0.00010  -0.00013  -1.08254
    D6       -3.10688   0.00000  -0.00001  -0.00010  -0.00011  -3.10699
    D7       -1.08611   0.00000   0.00003  -0.00010  -0.00008  -1.08619
    D8        3.09143   0.00000  -0.00005  -0.00011  -0.00017   3.09127
    D9        1.06696   0.00000  -0.00003  -0.00011  -0.00014   1.06682
   D10       -2.14914  -0.00001  -0.00036  -0.00065  -0.00102  -2.15015
   D11        1.00234   0.00000  -0.00011  -0.00051  -0.00062   1.00173
   D12       -0.02719   0.00000  -0.00032  -0.00064  -0.00096  -0.02815
   D13        3.12429   0.00000  -0.00006  -0.00050  -0.00056   3.12373
   D14        1.98851  -0.00001  -0.00034  -0.00066  -0.00100   1.98751
   D15       -1.14319   0.00000  -0.00008  -0.00052  -0.00060  -1.14380
   D16       -3.12927   0.00000   0.00001   0.00004   0.00005  -3.12922
   D17        0.02963   0.00000   0.00000   0.00005   0.00006   0.02969
   D18        0.00374  -0.00001  -0.00021  -0.00008  -0.00029   0.00345
   D19       -3.12054   0.00000  -0.00022  -0.00007  -0.00029  -3.12083
   D20        3.13159   0.00001   0.00000   0.00012   0.00012   3.13171
   D21       -0.02521   0.00000  -0.00001   0.00001   0.00000  -0.02520
   D22       -0.00241   0.00001   0.00020   0.00023   0.00042  -0.00199
   D23        3.12397   0.00001   0.00019   0.00012   0.00031   3.12428
   D24       -0.00371   0.00000   0.00014  -0.00009   0.00005  -0.00365
   D25        3.09237   0.00000   0.00041   0.00019   0.00059   3.09297
   D26        3.12195   0.00000   0.00015  -0.00010   0.00005   3.12199
   D27       -0.06516   0.00000   0.00042   0.00017   0.00059  -0.06457
   D28        0.00018  -0.00001  -0.00012  -0.00030  -0.00042  -0.00024
   D29       -3.13735   0.00000  -0.00007   0.00001  -0.00006  -3.13742
   D30       -3.12617   0.00000  -0.00011  -0.00019  -0.00030  -3.12647
   D31        0.01949   0.00000  -0.00006   0.00012   0.00005   0.01954
   D32        0.00212   0.00001  -0.00001   0.00024   0.00022   0.00234
   D33       -3.09362   0.00001  -0.00028  -0.00005  -0.00033  -3.09396
   D34        3.13954   0.00000  -0.00006  -0.00008  -0.00014   3.13940
   D35        0.04380   0.00000  -0.00033  -0.00036  -0.00069   0.04310
   D36        2.01333   0.00000  -0.00047  -0.00007  -0.00054   2.01279
   D37       -2.58771  -0.00001  -0.00059  -0.00009  -0.00067  -2.58838
   D38        0.41146   0.00000  -0.00048   0.00005  -0.00043   0.41103
   D39       -1.05921   0.00001  -0.00044   0.00008  -0.00036  -1.05957
   D40       -1.18316   0.00000  -0.00014   0.00026   0.00012  -1.18304
   D41        0.49898  -0.00001  -0.00026   0.00025  -0.00001   0.49897
   D42       -2.78503   0.00000  -0.00015   0.00038   0.00023  -2.78480
   D43        2.02748   0.00001  -0.00011   0.00041   0.00030   2.02779
   D44        1.06010   0.00000   0.00003   0.00011   0.00014   1.06023
   D45       -3.09905   0.00000   0.00008   0.00006   0.00014  -3.09891
   D46       -1.04571   0.00000   0.00014   0.00008   0.00022  -1.04549
   D47       -1.03892   0.00000  -0.00001   0.00011   0.00009  -1.03882
   D48        1.08512   0.00000   0.00003   0.00006   0.00009   1.08521
   D49        3.13846   0.00000   0.00010   0.00008   0.00018   3.13864
   D50       -3.12887   0.00000   0.00000   0.00011   0.00011  -3.12877
   D51       -1.00483   0.00000   0.00005   0.00006   0.00011  -1.00473
   D52        1.04851   0.00000   0.00011   0.00008   0.00019   1.04870
   D53       -1.06869   0.00000   0.00026  -0.00069  -0.00043  -1.06912
   D54        1.05481   0.00000   0.00019  -0.00064  -0.00045   1.05436
   D55        3.13194   0.00000   0.00018  -0.00064  -0.00046   3.13147
   D56        3.08393   0.00000   0.00022  -0.00062  -0.00040   3.08353
   D57       -1.07577   0.00000   0.00015  -0.00057  -0.00042  -1.07618
   D58        1.00136   0.00000   0.00015  -0.00058  -0.00043   1.00093
   D59        1.04893   0.00000   0.00014  -0.00067  -0.00053   1.04841
   D60       -3.11076   0.00000   0.00007  -0.00062  -0.00055  -3.11131
   D61       -1.03363   0.00000   0.00007  -0.00062  -0.00056  -1.03419
   D62       -0.87918   0.00000   0.00061   0.00096   0.00157  -0.87761
   D63        2.21982   0.00000   0.00082   0.00035   0.00118   2.22100
   D64       -3.02412   0.00000   0.00066   0.00089   0.00156  -3.02257
   D65        0.07488   0.00000   0.00088   0.00028   0.00116   0.07604
   D66        1.21103   0.00000   0.00072   0.00100   0.00173   1.21276
   D67       -1.97315   0.00000   0.00094   0.00039   0.00134  -1.97181
   D68        2.93486   0.00000   0.00050  -0.00005   0.00044   2.93530
   D69       -0.16178   0.00001   0.00027   0.00059   0.00085  -0.16093
   D70       -2.94979   0.00001  -0.00034   0.00014  -0.00021  -2.94999
   D71        0.14821   0.00000  -0.00012  -0.00049  -0.00061   0.14760
   D72        0.03154   0.00000  -0.00043  -0.00024  -0.00067   0.03087
   D73       -0.12458   0.00000  -0.00013   0.00038   0.00025  -0.12432
   D74        2.39103   0.00001  -0.00059  -0.00032  -0.00091   2.39012
   D75       -1.04559   0.00000   0.00003  -0.00006  -0.00003  -1.04563
   D76        1.07771   0.00000   0.00008  -0.00006   0.00002   1.07772
   D77        3.10006   0.00000   0.00004  -0.00006  -0.00002   3.10004
   D78       -3.13459   0.00000   0.00003  -0.00004   0.00000  -3.13459
   D79       -1.01129   0.00000   0.00008  -0.00003   0.00005  -1.01124
   D80        1.01106   0.00000   0.00004  -0.00003   0.00001   1.01107
   D81        1.06273   0.00000   0.00003  -0.00007  -0.00003   1.06269
   D82       -3.09716   0.00000   0.00008  -0.00006   0.00002  -3.09714
   D83       -1.07481   0.00000   0.00004  -0.00006  -0.00002  -1.07483
   D84       -0.08303   0.00000   0.00031   0.00060   0.00091  -0.08212
   D85        3.03762   0.00000   0.00036   0.00071   0.00107   3.03868
   D86       -2.20440   0.00000   0.00027   0.00060   0.00087  -2.20353
   D87        0.91625   0.00000   0.00032   0.00071   0.00102   0.91727
   D88        2.05133   0.00000   0.00031   0.00061   0.00093   2.05226
   D89       -1.11120   0.00000   0.00036   0.00072   0.00108  -1.11012
   D90        3.11842   0.00000   0.00016   0.00006   0.00022   3.11864
   D91        0.01104   0.00000   0.00007  -0.00001   0.00006   0.01110
   D92       -0.00489   0.00000   0.00012  -0.00003   0.00009  -0.00480
   D93       -3.11226   0.00000   0.00003  -0.00010  -0.00007  -3.11234
   D94       -3.11928   0.00000  -0.00015   0.00001  -0.00013  -3.11941
   D95       -0.00708   0.00000  -0.00008   0.00006  -0.00002  -0.00709
   D96        0.00650   0.00000  -0.00011   0.00009  -0.00002   0.00649
   D97        3.11871   0.00000  -0.00005   0.00015   0.00010   3.11881
   D98        0.00148   0.00000  -0.00009  -0.00004  -0.00013   0.00135
   D99       -2.90853   0.00000  -0.00030  -0.00005  -0.00035  -2.90888
   D100       3.11180   0.00000   0.00000   0.00002   0.00002   3.11182
   D101       0.20180   0.00000  -0.00022   0.00001  -0.00021   0.20159
   D102      -0.00594   0.00000   0.00006  -0.00013  -0.00007  -0.00601
   D103       3.09489   0.00000  -0.00007   0.00001  -0.00006   3.09483
   D104      -3.11803   0.00000   0.00000  -0.00018  -0.00018  -3.11821
   D105      -0.01720   0.00000  -0.00013  -0.00005  -0.00018  -0.01738
   D106       0.00275   0.00000   0.00001   0.00011   0.00012   0.00287
   D107       2.90920   0.00000   0.00022   0.00009   0.00031   2.90951
   D108      -3.09795   0.00000   0.00015  -0.00003   0.00012  -3.09783
   D109      -0.19150   0.00000   0.00035  -0.00004   0.00031  -0.19119
   D110      -0.57850  -0.00001  -0.00045  -0.00052  -0.00097  -0.57947
   D111      -2.10408   0.00000  -0.00051  -0.00037  -0.00087  -2.10495
   D112       1.06874   0.00000  -0.00041  -0.00043  -0.00085   1.06790
   D113       2.69950   0.00000  -0.00030  -0.00020  -0.00049   2.69901
   D114       2.84123  -0.00001  -0.00071  -0.00051  -0.00122   2.84002
   D115       1.31566   0.00001  -0.00076  -0.00036  -0.00112   1.31453
   D116      -1.79471   0.00000  -0.00067  -0.00043  -0.00110  -1.79580
   D117      -0.16395   0.00000  -0.00056  -0.00019  -0.00074  -0.16469
   D118      -1.05878   0.00000  -0.00003  -0.00003  -0.00006  -1.05884
   D119       3.09888   0.00000  -0.00009  -0.00005  -0.00015   3.09873
   D120       1.07477   0.00000  -0.00008  -0.00005  -0.00014   1.07463
   D121       1.04988   0.00000  -0.00002  -0.00002  -0.00004   1.04985
   D122      -1.07565   0.00000  -0.00008  -0.00004  -0.00012  -1.07577
   D123      -3.09976   0.00000  -0.00007  -0.00004  -0.00011  -3.09987
   D124      -3.14078   0.00000  -0.00001  -0.00004  -0.00005  -3.14083
   D125       1.01688   0.00000  -0.00007  -0.00007  -0.00014   1.01674
   D126      -1.00723   0.00000  -0.00006  -0.00007  -0.00013  -1.00736
   D127       0.29580   0.00000  -0.00005  -0.00067  -0.00073   0.29507
   D128      -2.83408   0.00000  -0.00021  -0.00072  -0.00093  -2.83501
   D129       2.41842   0.00000   0.00000  -0.00066  -0.00066   2.41776
   D130      -0.71146   0.00000  -0.00016  -0.00070  -0.00086  -0.71232
   D131      -1.83029   0.00000   0.00000  -0.00067  -0.00068  -1.83097
   D132       1.32302   0.00000  -0.00016  -0.00072  -0.00088   1.32214
   D133      -3.12256  -0.00001  -0.00029  -0.00028  -0.00056  -3.12312
   D134       0.00800   0.00000  -0.00016  -0.00003  -0.00019   0.00781
   D135       0.00894  -0.00001  -0.00015  -0.00024  -0.00039   0.00855
   D136       3.13950   0.00000  -0.00003   0.00001  -0.00002   3.13948
   D137       3.12477   0.00001   0.00025   0.00021   0.00046   3.12522
   D138      -0.00272   0.00000   0.00018   0.00012   0.00030  -0.00242
   D139      -0.00781   0.00001   0.00013   0.00017   0.00030  -0.00750
   D140      -3.13530   0.00000   0.00006   0.00009   0.00014  -3.13515
   D141      -0.00681   0.00001   0.00012   0.00022   0.00034  -0.00647
   D142       2.96120   0.00001   0.00042   0.00032   0.00074   2.96194
   D143      -3.13834   0.00000   0.00001  -0.00001   0.00000  -3.13834
   D144      -0.17034   0.00000   0.00031   0.00009   0.00040  -0.16993
   D145       0.00393   0.00000  -0.00006  -0.00005  -0.00011   0.00383
   D146      -3.10996   0.00000   0.00004  -0.00005  -0.00001  -3.10997
   D147       3.13140   0.00000   0.00001   0.00004   0.00005   3.13145
   D148       0.01751   0.00000   0.00011   0.00004   0.00015   0.01766
   D149       0.00167   0.00000  -0.00003  -0.00010  -0.00014   0.00154
   D150      -2.97026   0.00000  -0.00028  -0.00017  -0.00045  -2.97071
   D151       3.11555   0.00000  -0.00014  -0.00010  -0.00024   3.11531
   D152       0.14362   0.00000  -0.00038  -0.00017  -0.00055   0.14307
   D153      -1.46207   0.00001   0.00021  -0.00007   0.00014  -1.46193
   D154       0.19849   0.00000   0.00028  -0.00014   0.00014   0.19863
   D155       1.70836  -0.00001   0.00017  -0.00032  -0.00015   1.70821
   D156      -3.10224  -0.00001   0.00000  -0.00035  -0.00035  -3.10259
   D157       1.47476   0.00001   0.00054   0.00003   0.00057   1.47534
   D158       3.13532   0.00000   0.00061  -0.00004   0.00057   3.13589
   D159      -1.63799  -0.00002   0.00050  -0.00022   0.00028  -1.63771
   D160      -0.16541  -0.00001   0.00033  -0.00025   0.00008  -0.16532
   D161       0.09251  -0.00001   0.00023  -0.00028  -0.00005   0.09246
   D162      -2.50102   0.00002   0.00072   0.00078   0.00150  -2.49951
   D163       1.73518  -0.00002  -0.00049  -0.00123  -0.00172   1.73346
   D164       0.06683  -0.00002  -0.00055  -0.00117  -0.00172   0.06511
   D165      -1.45482   0.00000  -0.00045  -0.00101  -0.00146  -1.45628
   D166      -2.91736   0.00000  -0.00028  -0.00096  -0.00123  -2.91859
   D167      -0.73491   0.00000   0.00002  -0.00016  -0.00014  -0.73504
   D168      -2.40326   0.00001  -0.00004  -0.00010  -0.00013  -2.40339
   D169       2.35828   0.00002   0.00006   0.00007   0.00013   2.35840
   D170       0.89573   0.00002   0.00024   0.00012   0.00036   0.89609
   D171       0.81646   0.00002   0.00005  -0.00033  -0.00027   0.81619
   D172      -2.34247   0.00001  -0.00002  -0.00032  -0.00034  -2.34281
   D173       0.10501   0.00000  -0.00052   0.00047  -0.00005   0.10496
   D174      -3.08951  -0.00001  -0.00051  -0.00008  -0.00059  -3.09009
   D175      -3.01991   0.00001  -0.00045   0.00046   0.00002  -3.01989
   D176       0.06876   0.00000  -0.00044  -0.00009  -0.00052   0.06824
   D177      -1.15855   0.00000  -0.00047  -0.00071  -0.00118  -1.15973
   D178       0.88772   0.00000  -0.00045  -0.00071  -0.00115   0.88657
   D179       3.01512   0.00000  -0.00050  -0.00076  -0.00126   3.01386
   D180       1.96655   0.00000  -0.00054  -0.00071  -0.00124   1.96531
   D181      -2.27037  -0.00001  -0.00052  -0.00070  -0.00121  -2.27158
   D182      -0.14297  -0.00001  -0.00057  -0.00075  -0.00132  -0.14429
   D183       3.08647   0.00001   0.00055   0.00022   0.00077   3.08724
   D184       1.39477   0.00002   0.00065   0.00020   0.00086   1.39563
   D185      -1.60513   0.00002   0.00054   0.00008   0.00062  -1.60451
   D186      -0.14590   0.00000   0.00046  -0.00001   0.00046  -0.14544
   D187      -1.36950  -0.00001   0.00034   0.00001   0.00035  -1.36915
   D188       0.65613  -0.00001   0.00040  -0.00005   0.00035   0.65648
   D189       2.73035   0.00000   0.00043   0.00003   0.00047   2.73082
   D190       1.82489   0.00000   0.00033   0.00056   0.00089   1.82578
   D191      -2.43267   0.00000   0.00039   0.00050   0.00089  -2.43178
   D192      -0.35844   0.00001   0.00042   0.00058   0.00101  -0.35744
   D193       0.74616   0.00000   0.00028  -0.00007   0.00021   0.74637
   D194      -2.46948   0.00000   0.00043  -0.00013   0.00030  -2.46918
   D195      -1.32889   0.00000   0.00020  -0.00009   0.00011  -1.32878
   D196       1.73865   0.00000   0.00035  -0.00015   0.00020   1.73885
   D197       2.90007  -0.00001   0.00020  -0.00011   0.00009   2.90016
   D198      -0.31558  -0.00001   0.00035  -0.00017   0.00018  -0.31539
   D199       0.90456   0.00000   0.00004  -0.00013  -0.00009   0.90447
   D200      -2.15796   0.00000  -0.00012  -0.00008  -0.00019  -2.15815
   D201       0.00439  -0.00001   0.00009  -0.00031  -0.00022   0.00416
   D202      -2.90205   0.00000  -0.00054   0.00008  -0.00046  -2.90251
   D203       3.06932  -0.00001   0.00024  -0.00035  -0.00012   3.06920
   D204       0.16288  -0.00001  -0.00039   0.00004  -0.00035   0.16253
   D205       2.11941   0.00001  -0.00029   0.00058   0.00029   2.11969
   D206      -2.65150   0.00000  -0.00023   0.00044   0.00021  -2.65129
   D207       0.48130   0.00000  -0.00030   0.00051   0.00021   0.48151
   D208      -1.16189   0.00000  -0.00044   0.00027  -0.00018  -1.16206
   D209      -2.48989   0.00000   0.00011  -0.00052  -0.00041  -2.49030
   D210      -0.39929   0.00000   0.00003  -0.00053  -0.00051  -0.39980
   D211       1.67729   0.00000   0.00003  -0.00052  -0.00049   1.67681
   D212       0.88368   0.00001  -0.00051  -0.00013  -0.00064   0.88304
   D213       2.97428   0.00000  -0.00059  -0.00015  -0.00074   2.97354
   D214      -1.23233   0.00000  -0.00059  -0.00013  -0.00072  -1.23305
         Item               Value     Threshold  Converged?
 Maximum Force            0.000078     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.007265     0.001800     NO 
 RMS     Displacement     0.001617     0.001200     NO 
 Predicted change in Energy=-4.371811D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.819080   -2.722839   -3.551166
      2          6           0       -3.152902   -1.324299   -3.621344
      3          6           0       -1.921541   -1.188918   -2.767976
      4          6           0       -1.587020   -0.306840   -1.751184
      5          7           0       -0.802125   -2.026154   -2.901958
      6          6           0        0.148482   -1.634829   -1.990725
      7          7           0       -0.292557   -0.590249   -1.273778
      8          6           0       -5.096528   -1.107217   -0.168737
      9          6           0       -5.827794   -0.075359    0.718134
     10          6           0       -5.274128    1.361742    0.552306
     11          6           0       -3.802845    1.432519    0.955107
     12          8           0       -3.417392    0.954085    2.074507
     13          8           0       -2.954650    1.962682    0.071476
     14          6           0       -1.993253   -4.250218    3.027331
     15          6           0       -0.672433   -3.882923    3.735585
     16          6           0        0.081051   -2.772330    3.051471
     17          6           0       -0.128263   -2.071321    1.873309
     18          7           0        1.244388   -2.204666    3.599335
     19          6           0        1.684382   -1.204135    2.767263
     20          7           0        0.873075   -1.097624    1.705639
     21          6           0        4.982396   -3.698911   -1.381090
     22          6           0        5.311913   -2.340366   -2.036043
     23          6           0        4.301733   -1.281225   -1.685845
     24          6           0        3.345398   -1.209733   -0.683117
     25          7           0        4.151376   -0.084830   -2.404724
     26          6           0        3.132066    0.646784   -1.836981
     27          7           0        2.622794   -0.012365   -0.789797
     28          1           0       -4.722740   -2.743697   -4.171499
     29          1           0       -4.104894   -2.968502   -2.522333
     30          1           0       -3.151017   -3.514003   -3.919063
     31          1           0       -3.869812   -0.563391   -3.294731
     32          1           0       -2.910369   -1.092177   -4.669605
     33          1           0       -2.185363    0.488032   -1.329223
     34          1           0       -0.717641   -2.796994   -3.551432
     35          1           0        1.108989   -2.111669   -1.886627
     36          1           0       -4.030314   -1.155300    0.085296
     37          1           0       -5.185461   -0.842472   -1.231984
     38          1           0       -5.524107   -2.110074   -0.034186
     39          1           0       -6.900405   -0.075225    0.477018
     40          1           0       -5.727074   -0.362963    1.771860
     41          1           0       -5.379781    1.710420   -0.481519
     42          1           0       -5.843267    2.043123    1.200527
     43          1           0       -2.670765   -3.389365    2.984721
     44          1           0       -2.501110   -5.055400    3.569737
     45          1           0       -1.811837   -4.597914    2.002569
     46          1           0       -0.893703   -3.584078    4.771330
     47          1           0       -0.033752   -4.777358    3.799580
     48          1           0       -0.929779   -2.176770    1.161558
     49          1           0        1.670169   -2.472803    4.477508
     50          1           0        2.534555   -0.571640    2.962489
     51          1           0        4.975504   -3.621076   -0.287096
     52          1           0        4.002696   -4.069563   -1.706007
     53          1           0        5.735831   -4.445784   -1.654973
     54          1           0        5.353903   -2.463702   -3.128403
     55          1           0        6.316683   -2.020500   -1.722040
     56          1           0        3.123961   -1.927504    0.089212
     57          1           0        4.694233    0.187807   -3.214391
     58          1           0        2.778320    1.598083   -2.200313
     59          8           0       -0.834385    1.278189    1.129948
     60          1           0       -1.274721    0.931066    1.937822
     61          1           0       -1.686279    1.666416    0.583310
     62          6           0        2.764569    2.720875    1.617360
     63          8           0        2.159635    1.606478    1.626314
     64          7           0        2.136581    3.883118    1.272526
     65          6           0        0.694935    3.971705    1.009365
     66          6           0        0.291551    3.460165   -0.380925
     67          8           0        0.807297    2.385369   -0.840238
     68          7           0       -0.674478    4.146341   -1.020935
     69          1           0        0.158451    3.315347    1.707448
     70          1           0        0.372129    5.005028    1.171350
     71          1           0        2.682684    4.735708    1.239916
     72          1           0       -1.075474    4.955463   -0.557735
     73          6           0       -1.385281    3.643457   -2.213340
     74          1           0       -1.574847    4.470897   -2.904392
     75          1           0       -0.760985    2.893445   -2.702676
     76          1           0       -2.326598    3.180168   -1.895226
     77          6           0        4.224675    2.820550    2.014931
     78          1           0        4.322886    2.581988    3.080673
     79          1           0        4.800400    2.076478    1.455622
     80          1           0        4.652441    3.812927    1.840730
     81         12           0        0.816529    0.529176    0.281069
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0973923      0.0737547      0.0668189
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.3229767852 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32547 LenP2D=  116677.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000014   -0.000043    0.000153 Ang=   0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347523     A.U. after    8 cycles
            NFock=  8  Conv=0.48D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32547 LenP2D=  116677.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000004179   -0.000002324   -0.000001444
      3        6           0.000005951   -0.000012707    0.000010869
      4        6           0.000000253    0.000007890    0.000024023
      5        7          -0.000001715    0.000005232   -0.000028718
      6        6           0.000006201    0.000006936    0.000027867
      7        7           0.000002035    0.000028319   -0.000023621
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000003219    0.000009196    0.000008602
     10        6           0.000012797   -0.000024057   -0.000008481
     11        6          -0.000033512    0.000028985    0.000013278
     12        8           0.000070784    0.000006196   -0.000022585
     13        8          -0.000036982   -0.000032916    0.000044941
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000874   -0.000003986   -0.000001538
     16        6           0.000001526   -0.000002503    0.000019891
     17        6          -0.000003122    0.000019468   -0.000016999
     18        7          -0.000008647   -0.000003765    0.000003237
     19        6           0.000009760    0.000002334   -0.000028746
     20        7          -0.000020150   -0.000030095    0.000044598
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000004394    0.000005926    0.000000238
     23        6          -0.000019773    0.000008145   -0.000009138
     24        6           0.000041239   -0.000009557    0.000010793
     25        7           0.000000724   -0.000004233   -0.000018298
     26        6           0.000003633   -0.000017576    0.000028035
     27        7          -0.000093818    0.000016714   -0.000057474
     28        1           0.000000302    0.000001270    0.000000060
     29        1          -0.000000209   -0.000000305    0.000000054
     30        1          -0.000000247    0.000001388    0.000000759
     31        1          -0.000001448   -0.000001015   -0.000002615
     32        1          -0.000002066   -0.000001663    0.000000707
     33        1          -0.000010099    0.000002157    0.000000598
     34        1           0.000000630    0.000004121   -0.000005993
     35        1          -0.000001723   -0.000001636    0.000003905
     36        1           0.000003795    0.000001110    0.000006028
     37        1           0.000002909   -0.000002057    0.000000943
     38        1          -0.000000211    0.000002172   -0.000000315
     39        1           0.000003119    0.000000064    0.000000052
     40        1          -0.000001588   -0.000003221   -0.000002821
     41        1           0.000000869   -0.000000685   -0.000000933
     42        1          -0.000002858    0.000005911   -0.000003253
     43        1           0.000000012   -0.000001609   -0.000000770
     44        1           0.000000991   -0.000001233   -0.000001280
     45        1          -0.000000440   -0.000001104   -0.000000220
     46        1          -0.000003779   -0.000003697    0.000000227
     47        1           0.000004000   -0.000001581   -0.000001796
     48        1           0.000001310    0.000001983   -0.000001265
     49        1           0.000006586   -0.000003637    0.000000773
     50        1          -0.000001748    0.000009287    0.000003361
     51        1          -0.000001634    0.000001528   -0.000000571
     52        1          -0.000001113   -0.000000063    0.000000836
     53        1          -0.000001205   -0.000000144    0.000000354
     54        1          -0.000002179    0.000001736    0.000002305
     55        1          -0.000000621   -0.000005530    0.000000425
     56        1           0.000002714    0.000001266   -0.000000760
     57        1          -0.000004041   -0.000005014    0.000002019
     58        1           0.000006133    0.000003801   -0.000001147
     59        8           0.000099717   -0.000040620   -0.000016831
     60        1          -0.000134145   -0.000012635    0.000011054
     61        1           0.000061481    0.000045950   -0.000033839
     62        6          -0.000008413   -0.000087049    0.000035054
     63        8          -0.000006242    0.000064284   -0.000052431
     64        7           0.000013765    0.000045331   -0.000017285
     65        6          -0.000024031    0.000012077   -0.000004066
     66        6           0.000009233   -0.000043162   -0.000001954
     67        8          -0.000005113    0.000027707   -0.000020570
     68        7           0.000015429   -0.000011837    0.000022461
     69        1           0.000007513    0.000002616   -0.000006120
     70        1           0.000001538    0.000006356    0.000007196
     71        1           0.000002128    0.000004260    0.000003350
     72        1          -0.000015752    0.000002073   -0.000010380
     73        6          -0.000009616    0.000010480   -0.000014027
     74        1          -0.000002733    0.000001549    0.000000030
     75        1          -0.000008797    0.000001535   -0.000004356
     76        1          -0.000005108    0.000002576    0.000019609
     77        6           0.000008541    0.000011187   -0.000001867
     78        1          -0.000002034   -0.000001458   -0.000000807
     79        1           0.000000718    0.000001067   -0.000001139
     80        1           0.000005325    0.000000244   -0.000000471
     81       12           0.000065647   -0.000033673    0.000072221
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000134145 RMS     0.000021514

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000082013 RMS     0.000010617
 Search for a local minimum.
 Step number  17 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14   15   16   17
 DE= -5.23D-07 DEPred=-4.37D-07 R= 1.20D+00
 Trust test= 1.20D+00 RLast= 9.83D-03 DXMaxT set to 4.41D-01
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00152   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00322   0.00343   0.00403   0.00498   0.00516
     Eigenvalues ---    0.00558   0.00685   0.00747   0.00759   0.00861
     Eigenvalues ---    0.00979   0.01073   0.01181   0.01270   0.01310
     Eigenvalues ---    0.01342   0.01367   0.01411   0.01433   0.01492
     Eigenvalues ---    0.01535   0.01764   0.01797   0.01827   0.01832
     Eigenvalues ---    0.01856   0.01890   0.01943   0.02005   0.02059
     Eigenvalues ---    0.02089   0.02133   0.02190   0.02245   0.02274
     Eigenvalues ---    0.02298   0.02398   0.02519   0.02652   0.02960
     Eigenvalues ---    0.03080   0.03433   0.03602   0.03760   0.03831
     Eigenvalues ---    0.04060   0.04138   0.04272   0.04445   0.04764
     Eigenvalues ---    0.04915   0.05207   0.05346   0.05365   0.05378
     Eigenvalues ---    0.05386   0.05394   0.05441   0.05464   0.05473
     Eigenvalues ---    0.05512   0.05514   0.05531   0.05621   0.06012
     Eigenvalues ---    0.06051   0.06629   0.06893   0.06915   0.07286
     Eigenvalues ---    0.07422   0.07476   0.07618   0.07714   0.08066
     Eigenvalues ---    0.08288   0.09078   0.09180   0.09309   0.09477
     Eigenvalues ---    0.09587   0.09680   0.09828   0.10061   0.10896
     Eigenvalues ---    0.11322   0.11419   0.11830   0.12300   0.12717
     Eigenvalues ---    0.12828   0.12941   0.13041   0.13508   0.14437
     Eigenvalues ---    0.15034   0.15757   0.15876   0.15977   0.15984
     Eigenvalues ---    0.15987   0.15990   0.15993   0.15997   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16002   0.16004   0.16007   0.16011
     Eigenvalues ---    0.16012   0.16032   0.16043   0.16123   0.16452
     Eigenvalues ---    0.17266   0.17797   0.18914   0.20915   0.21374
     Eigenvalues ---    0.21564   0.21760   0.21996   0.22178   0.22710
     Eigenvalues ---    0.22852   0.23028   0.23110   0.23475   0.23556
     Eigenvalues ---    0.23728   0.24368   0.24489   0.24633   0.24748
     Eigenvalues ---    0.24979   0.25137   0.26396   0.27350   0.27721
     Eigenvalues ---    0.28006   0.28111   0.28180   0.28481   0.29583
     Eigenvalues ---    0.30483   0.30656   0.31447   0.31535   0.31688
     Eigenvalues ---    0.32397   0.33597   0.33629   0.33643   0.33686
     Eigenvalues ---    0.33694   0.33758   0.33763   0.33777   0.33804
     Eigenvalues ---    0.33866   0.33975   0.33982   0.34018   0.34031
     Eigenvalues ---    0.34044   0.34060   0.34077   0.34094   0.34101
     Eigenvalues ---    0.34127   0.34165   0.34173   0.34175   0.34226
     Eigenvalues ---    0.34252   0.34266   0.34272   0.34289   0.34443
     Eigenvalues ---    0.34639   0.35023   0.35933   0.36096   0.36300
     Eigenvalues ---    0.36310   0.36325   0.36364   0.36849   0.38988
     Eigenvalues ---    0.39477   0.39828   0.42470   0.42522   0.42705
     Eigenvalues ---    0.45104   0.45215   0.45310   0.45511   0.45597
     Eigenvalues ---    0.45610   0.45700   0.45767   0.48708   0.48788
     Eigenvalues ---    0.48888   0.49027   0.50560   0.54736   0.54975
     Eigenvalues ---    0.55485   0.55729   0.56846   0.71216   0.71733
     Eigenvalues ---    0.746561000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-1.34817432D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.25095    0.04819   -0.29886   -0.11987    0.11959
 Iteration  1 RMS(Cart)=  0.00123520 RMS(Int)=  0.00000036
 Iteration  2 RMS(Cart)=  0.00000111 RMS(Int)=  0.00000014
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000014
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00001   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00000   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387   0.00001   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00000   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722   0.00001   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478  -0.00001   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00000   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729  -0.00001   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00000   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93037  -0.00001   0.00001  -0.00002  -0.00001   2.93036
    R2        2.07169   0.00000   0.00000   0.00000   0.00000   2.07168
    R3        2.07056   0.00000   0.00000   0.00000   0.00000   2.07056
    R4        2.07663   0.00000   0.00000   0.00000   0.00000   2.07664
    R5        2.84265   0.00000   0.00002  -0.00001   0.00002   2.84267
    R6        2.06976   0.00000  -0.00001   0.00000   0.00000   2.06976
    R7        2.08003   0.00000   0.00000   0.00000   0.00000   2.08004
    R8        2.62109  -0.00002   0.00001  -0.00001   0.00000   2.62109
    R9        2.65371   0.00000  -0.00001  -0.00001  -0.00002   2.65369
   R10        2.66168   0.00001   0.00001   0.00003   0.00003   2.66171
   R11        2.04221   0.00000   0.00000   0.00000   0.00001   2.04221
   R12        2.59597  -0.00001   0.00003  -0.00003   0.00000   2.59598
   R13        1.91147   0.00000   0.00000   0.00000   0.00000   1.91147
   R14        2.53510   0.00001  -0.00001   0.00003   0.00002   2.53512
   R15        2.03599   0.00000   0.00000   0.00000   0.00000   2.03599
   R16        4.18340   0.00002  -0.00001  -0.00010  -0.00011   4.18329
   R17        2.91901   0.00000   0.00001   0.00000   0.00001   2.91903
   R18        2.07324   0.00000   0.00000   0.00000  -0.00001   2.07324
   R19        2.07740   0.00000   0.00000   0.00000   0.00000   2.07740
   R20        2.07582   0.00000   0.00000   0.00000   0.00000   2.07582
   R21        2.92713   0.00001  -0.00002  -0.00002  -0.00004   2.92709
   R22        2.07752   0.00000   0.00000   0.00000  -0.00001   2.07752
   R23        2.07285   0.00000  -0.00001   0.00000  -0.00001   2.07283
   R24        2.88574  -0.00001   0.00002   0.00001   0.00003   2.88576
   R25        2.07141   0.00000   0.00001   0.00000   0.00001   2.07142
   R26        2.07732   0.00000   0.00000   0.00002   0.00001   2.07733
   R27        2.41303   0.00002   0.00004   0.00006   0.00010   2.41314
   R28        2.52214   0.00003  -0.00008  -0.00007  -0.00015   2.52199
   R29        4.05752  -0.00006  -0.00145  -0.00251  -0.00396   4.05357
   R30        2.64461   0.00006   0.00041   0.00131   0.00172   2.64633
   R31        2.91600  -0.00001   0.00000  -0.00001  -0.00001   2.91599
   R32        2.07174   0.00000   0.00000   0.00000   0.00000   2.07174
   R33        2.07047   0.00000   0.00000   0.00000   0.00000   2.07047
   R34        2.07349   0.00000   0.00000   0.00000   0.00000   2.07349
   R35        2.84664  -0.00001   0.00003  -0.00002   0.00000   2.84664
   R36        2.07959   0.00000   0.00000   0.00000   0.00000   2.07959
   R37        2.08044   0.00000   0.00000   0.00000   0.00000   2.08044
   R38        2.62073  -0.00002   0.00005  -0.00002   0.00003   2.62076
   R39        2.65622   0.00000  -0.00004  -0.00001  -0.00005   2.65618
   R40        2.65833   0.00000  -0.00001   0.00002   0.00001   2.65834
   R41        2.03542   0.00000   0.00001   0.00001   0.00001   2.03543
   R42        2.59588  -0.00002   0.00005  -0.00001   0.00005   2.59593
   R43        1.91262   0.00000   0.00000   0.00000   0.00000   1.91262
   R44        2.53294   0.00002  -0.00003   0.00002  -0.00001   2.53293
   R45        2.03614  -0.00001   0.00000   0.00000   0.00000   2.03613
   R46        4.08770  -0.00003   0.00033  -0.00023   0.00010   4.08780
   R47        2.91728   0.00000  -0.00002  -0.00001  -0.00003   2.91725
   R48        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
   R49        2.07248   0.00000  -0.00001   0.00001   0.00000   2.07248
   R50        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R51        2.84395  -0.00001   0.00000  -0.00002  -0.00002   2.84393
   R52        2.07889   0.00000   0.00000   0.00001   0.00000   2.07890
   R53        2.07911   0.00000   0.00001   0.00000   0.00001   2.07912
   R54        2.62199  -0.00002   0.00005  -0.00002   0.00003   2.62202
   R55        2.65287   0.00000  -0.00007  -0.00002  -0.00009   2.65278
   R56        2.65049   0.00001  -0.00002   0.00002   0.00000   2.65049
   R57        2.03593   0.00000   0.00000   0.00001   0.00001   2.03594
   R58        2.60246  -0.00001   0.00006   0.00001   0.00007   2.60253
   R59        1.91281   0.00000   0.00000   0.00000   0.00000   1.91281
   R60        2.52859   0.00002  -0.00003   0.00001  -0.00002   2.52856
   R61        2.03715  -0.00001   0.00001   0.00000   0.00001   2.03716
   R62        4.09797  -0.00008   0.00025  -0.00043  -0.00018   4.09779
   R63        1.85833   0.00002   0.00006   0.00008   0.00014   1.85848
   R64        2.04864  -0.00002  -0.00016  -0.00053  -0.00068   2.04795
   R65        3.78282  -0.00002   0.00028   0.00002   0.00030   3.78312
   R66        2.39623   0.00004   0.00002   0.00001   0.00003   2.39626
   R67        2.58007  -0.00003  -0.00002  -0.00003  -0.00005   2.58003
   R68        2.86585   0.00001   0.00001   0.00003   0.00004   2.86589
   R69        4.12904   0.00000  -0.00007  -0.00010  -0.00017   4.12887
   R70        2.77439   0.00002  -0.00006   0.00004  -0.00002   2.77437
   R71        1.91432   0.00000   0.00000   0.00000   0.00000   1.91432
   R72        2.90139   0.00000  -0.00002  -0.00002  -0.00004   2.90135
   R73        2.07521   0.00000   0.00000   0.00001   0.00000   2.07521
   R74        2.06854  -0.00001   0.00000  -0.00001  -0.00001   2.06853
   R75        2.41423   0.00001   0.00003   0.00001   0.00003   2.41427
   R76        2.54494   0.00002  -0.00003   0.00001  -0.00002   2.54492
   R77        4.09808  -0.00003  -0.00049  -0.00021  -0.00069   4.09739
   R78        1.91789   0.00001  -0.00001   0.00000  -0.00001   1.91789
   R79        2.79012   0.00002  -0.00003   0.00005   0.00002   2.79014
   R80        2.06849   0.00000   0.00000   0.00000   0.00000   2.06849
   R81        2.06293  -0.00001   0.00001  -0.00001   0.00000   2.06293
   R82        2.07174   0.00000   0.00000   0.00001   0.00001   2.07175
   R83        2.07213   0.00000   0.00000   0.00000   0.00000   2.07213
   R84        2.06830   0.00000   0.00000  -0.00001  -0.00001   2.06830
   R85        2.06849   0.00000   0.00000   0.00000   0.00000   2.06849
    A1        1.92375   0.00000  -0.00001   0.00000  -0.00001   1.92373
    A2        1.93560   0.00000   0.00000   0.00001   0.00001   1.93561
    A3        1.95303   0.00000   0.00002   0.00001   0.00003   1.95306
    A4        1.88813   0.00000   0.00000   0.00000   0.00000   1.88813
    A5        1.87337   0.00000  -0.00001  -0.00002  -0.00003   1.87334
    A6        1.88759   0.00000   0.00000   0.00000   0.00001   1.88759
    A7        1.99014   0.00000   0.00003  -0.00003   0.00000   1.99013
    A8        1.90908   0.00000  -0.00002   0.00002   0.00001   1.90908
    A9        1.90493   0.00000   0.00001   0.00000   0.00001   1.90495
   A10        1.87980   0.00000   0.00003   0.00001   0.00004   1.87984
   A11        1.91869   0.00000  -0.00004   0.00000  -0.00004   1.91866
   A12        1.85638   0.00000  -0.00002   0.00000  -0.00002   1.85636
   A13        2.30572  -0.00002   0.00007   0.00003   0.00010   2.30582
   A14        2.14688   0.00002  -0.00008  -0.00002  -0.00010   2.14678
   A15        1.83055   0.00000   0.00001   0.00000   0.00000   1.83055
   A16        1.92002   0.00001  -0.00001   0.00001   0.00000   1.92001
   A17        2.24012  -0.00001  -0.00004  -0.00004  -0.00008   2.24004
   A18        2.12292   0.00000   0.00005   0.00003   0.00008   2.12300
   A19        1.89494   0.00001   0.00001   0.00001   0.00001   1.89495
   A20        2.19222   0.00000  -0.00003   0.00000  -0.00004   2.19218
   A21        2.19592  -0.00001   0.00003   0.00000   0.00003   2.19595
   A22        1.92710   0.00000  -0.00002   0.00001   0.00000   1.92710
   A23        2.15907   0.00000  -0.00002  -0.00002  -0.00004   2.15904
   A24        2.19700   0.00000   0.00003   0.00001   0.00004   2.19704
   A25        1.85217  -0.00001   0.00002  -0.00003  -0.00001   1.85216
   A26        2.21024   0.00000  -0.00001   0.00018   0.00016   2.21040
   A27        2.21980   0.00001   0.00001  -0.00015  -0.00014   2.21965
   A28        1.93522   0.00001  -0.00002  -0.00002  -0.00003   1.93519
   A29        1.93493   0.00000  -0.00001  -0.00001  -0.00002   1.93491
   A30        1.93399   0.00000   0.00000   0.00002   0.00002   1.93401
   A31        1.88928   0.00000   0.00003   0.00000   0.00003   1.88931
   A32        1.88590   0.00000   0.00000   0.00001   0.00001   1.88590
   A33        1.88267   0.00000  -0.00001  -0.00001  -0.00001   1.88266
   A34        1.97043   0.00000  -0.00009  -0.00002  -0.00011   1.97033
   A35        1.91351   0.00000   0.00002  -0.00001   0.00002   1.91353
   A36        1.91020   0.00000   0.00001   0.00000   0.00001   1.91021
   A37        1.90196   0.00000   0.00005   0.00000   0.00005   1.90202
   A38        1.88944   0.00000  -0.00003   0.00000  -0.00003   1.88941
   A39        1.87581   0.00000   0.00005   0.00002   0.00006   1.87587
   A40        1.93815   0.00000  -0.00003   0.00004   0.00001   1.93816
   A41        1.94082   0.00000  -0.00002   0.00002   0.00000   1.94082
   A42        1.90381   0.00000   0.00006   0.00004   0.00010   1.90390
   A43        1.90382   0.00000  -0.00001  -0.00004  -0.00005   1.90377
   A44        1.89079   0.00000   0.00000   0.00000   0.00000   1.89079
   A45        1.88503   0.00000  -0.00001  -0.00006  -0.00007   1.88496
   A46        2.09983   0.00000  -0.00003  -0.00004  -0.00007   2.09976
   A47        2.04438   0.00000   0.00008   0.00009   0.00017   2.04454
   A48        2.13813   0.00000  -0.00005  -0.00002  -0.00007   2.13806
   A49        1.82290   0.00001   0.00029   0.00040   0.00069   1.82359
   A50        1.82322  -0.00001  -0.00016  -0.00031  -0.00047   1.82275
   A51        1.93897   0.00000   0.00000   0.00000  -0.00001   1.93896
   A52        1.92246   0.00000   0.00000  -0.00001  -0.00001   1.92245
   A53        1.94182   0.00000   0.00000   0.00001   0.00001   1.94183
   A54        1.88582   0.00000  -0.00001  -0.00001  -0.00002   1.88580
   A55        1.89094   0.00000   0.00000   0.00000   0.00000   1.89094
   A56        1.88191   0.00000   0.00002   0.00002   0.00003   1.88194
   A57        1.97707  -0.00001   0.00011  -0.00002   0.00009   1.97716
   A58        1.90130   0.00000  -0.00002   0.00000  -0.00003   1.90128
   A59        1.90696   0.00001  -0.00003   0.00003   0.00000   1.90697
   A60        1.90477   0.00000  -0.00001  -0.00001  -0.00002   1.90475
   A61        1.91261   0.00000  -0.00004  -0.00001  -0.00006   1.91256
   A62        1.85726   0.00000  -0.00001   0.00002   0.00000   1.85727
   A63        2.32264  -0.00001   0.00009  -0.00001   0.00008   2.32272
   A64        2.13497   0.00000  -0.00008  -0.00001  -0.00009   2.13488
   A65        1.82544   0.00001  -0.00001   0.00002   0.00001   1.82545
   A66        1.92165   0.00000  -0.00001  -0.00001  -0.00001   1.92163
   A67        2.24491   0.00000  -0.00002  -0.00002  -0.00004   2.24487
   A68        2.11613   0.00000   0.00003   0.00002   0.00005   2.11618
   A69        1.89986   0.00000   0.00002  -0.00001   0.00001   1.89987
   A70        2.18875   0.00001  -0.00003   0.00003  -0.00001   2.18874
   A71        2.19417  -0.00001   0.00002  -0.00002   0.00000   2.19417
   A72        1.92171   0.00000  -0.00002   0.00000  -0.00002   1.92170
   A73        2.17796   0.00000  -0.00007  -0.00003  -0.00009   2.17786
   A74        2.18273   0.00000   0.00009   0.00002   0.00011   2.18284
   A75        1.85610  -0.00001   0.00002  -0.00001   0.00001   1.85611
   A76        2.19007   0.00002   0.00001  -0.00006  -0.00005   2.19002
   A77        2.21080  -0.00001  -0.00002   0.00008   0.00006   2.21086
   A78        1.94128   0.00000  -0.00001   0.00001   0.00000   1.94129
   A79        1.94164   0.00000   0.00001   0.00000   0.00001   1.94166
   A80        1.92521   0.00000   0.00000   0.00000   0.00000   1.92521
   A81        1.89008   0.00000   0.00001   0.00000   0.00001   1.89009
   A82        1.87762   0.00000   0.00000   0.00000   0.00001   1.87762
   A83        1.88583   0.00000  -0.00001  -0.00002  -0.00003   1.88580
   A84        1.95771   0.00000   0.00004  -0.00002   0.00001   1.95772
   A85        1.90790   0.00000   0.00001  -0.00001   0.00000   1.90791
   A86        1.90678   0.00000  -0.00002   0.00004   0.00002   1.90680
   A87        1.91302   0.00000   0.00003   0.00001   0.00004   1.91306
   A88        1.91983   0.00000  -0.00005  -0.00002  -0.00007   1.91976
   A89        1.85577   0.00000  -0.00001   0.00001   0.00000   1.85577
   A90        2.30108   0.00000  -0.00002  -0.00003  -0.00004   2.30104
   A91        2.15617   0.00000   0.00000   0.00003   0.00002   2.15619
   A92        1.82590   0.00000   0.00002   0.00000   0.00002   1.82592
   A93        1.92210   0.00000  -0.00004   0.00001  -0.00003   1.92207
   A94        2.24645   0.00000   0.00001  -0.00003  -0.00002   2.24644
   A95        2.11459   0.00000   0.00002   0.00002   0.00004   2.11463
   A96        1.89749   0.00000   0.00000   0.00001   0.00001   1.89749
   A97        2.19163   0.00000  -0.00002   0.00002   0.00000   2.19164
   A98        2.19397  -0.00001   0.00002  -0.00003  -0.00001   2.19396
   A99        1.92052  -0.00001  -0.00002   0.00000  -0.00003   1.92049
   A100       2.18063   0.00000  -0.00010  -0.00004  -0.00014   2.18049
   A101       2.18167   0.00001   0.00013   0.00004   0.00017   2.18184
   A102       1.85874  -0.00001   0.00004  -0.00001   0.00002   1.85876
   A103       2.22025   0.00003  -0.00008  -0.00005  -0.00013   2.22012
   A104       2.19010  -0.00003   0.00009   0.00010   0.00018   2.19028
   A105       1.76072  -0.00002   0.00000  -0.00009  -0.00010   1.76062
   A106       2.19640   0.00004  -0.00001   0.00009   0.00009   2.19649
   A107       2.17517  -0.00002  -0.00039  -0.00044  -0.00084   2.17433
   A108       2.08904   0.00003   0.00023   0.00059   0.00082   2.08985
   A109       2.12996   0.00000   0.00007   0.00001   0.00008   2.13003
   A110       2.11206  -0.00002   0.00000  -0.00003  -0.00003   2.11203
   A111       2.04104   0.00002  -0.00007   0.00002  -0.00005   2.04099
   A112       2.37779  -0.00003  -0.00015   0.00013  -0.00002   2.37777
   A113       2.15112   0.00000   0.00001   0.00005   0.00006   2.15118
   A114       2.06761  -0.00001  -0.00002  -0.00004  -0.00005   2.06755
   A115       2.06327   0.00000   0.00000  -0.00002  -0.00002   2.06325
   A116       1.98253   0.00001  -0.00017  -0.00006  -0.00023   1.98230
   A117       1.90679  -0.00002   0.00009   0.00004   0.00013   1.90692
   A118       1.89654   0.00001   0.00003  -0.00001   0.00003   1.89657
   A119       1.82156   0.00002   0.00002   0.00006   0.00008   1.82163
   A120       1.95092  -0.00002   0.00002  -0.00004  -0.00002   1.95091
   A121       1.90295   0.00000   0.00002   0.00001   0.00003   1.90298
   A122       2.09415  -0.00001   0.00003  -0.00005  -0.00001   2.09414
   A123       2.03649   0.00003   0.00001   0.00007   0.00008   2.03657
   A124       2.15002  -0.00002  -0.00002  -0.00004  -0.00006   2.14995
   A125       2.13639  -0.00001  -0.00001   0.00007   0.00006   2.13644
   A126       2.06318   0.00000   0.00003  -0.00001   0.00002   2.06320
   A127       2.15987   0.00000   0.00000  -0.00003  -0.00002   2.15985
   A128       2.03747   0.00000   0.00001   0.00000   0.00001   2.03748
   A129       1.91322   0.00000   0.00000  -0.00003  -0.00003   1.91319
   A130       1.89727   0.00000  -0.00004   0.00000  -0.00004   1.89722
   A131       1.89964   0.00003  -0.00006   0.00007   0.00001   1.89965
   A132       1.91283   0.00000  -0.00003  -0.00003  -0.00006   1.91277
   A133       1.93257  -0.00001   0.00009  -0.00001   0.00007   1.93265
   A134       1.90790  -0.00001   0.00004   0.00000   0.00005   1.90795
   A135       1.90364   0.00000   0.00005   0.00000   0.00005   1.90369
   A136       1.90476   0.00000  -0.00001   0.00001   0.00000   1.90476
   A137       1.97591   0.00001  -0.00005   0.00000  -0.00005   1.97586
   A138       1.87722   0.00000  -0.00002   0.00001  -0.00001   1.87721
   A139       1.89328   0.00000   0.00004  -0.00002   0.00003   1.89330
   A140       1.90652   0.00000  -0.00001   0.00000  -0.00002   1.90650
   A141       1.66630  -0.00001  -0.00002  -0.00007  -0.00009   1.66621
   A142       1.51495  -0.00001  -0.00002  -0.00006  -0.00008   1.51488
   A143       1.64473   0.00001   0.00002   0.00020   0.00022   1.64495
   A144       1.63837   0.00000   0.00029   0.00023   0.00051   1.63888
   A145       1.68669   0.00000  -0.00006   0.00013   0.00007   1.68675
   A146       1.59448   0.00001   0.00000  -0.00011  -0.00011   1.59437
   A147       1.52004  -0.00001  -0.00018  -0.00011  -0.00030   1.51974
   A148       1.48585   0.00001  -0.00012  -0.00010  -0.00022   1.48563
   A149       1.53275   0.00002   0.00017   0.00010   0.00027   1.53302
   A150       1.63222  -0.00001   0.00015  -0.00001   0.00013   1.63235
   A151       1.46609  -0.00003  -0.00011  -0.00014  -0.00025   1.46584
   A152       1.46957   0.00002  -0.00005   0.00000  -0.00005   1.46951
   A153       3.14569   0.00000   0.00022   0.00000   0.00022   3.14591
   A154       3.18634  -0.00002  -0.00020  -0.00018  -0.00038   3.18596
   A155       3.30467  -0.00001   0.00026   0.00016   0.00043   3.30510
   A156       3.15968   0.00000   0.00000   0.00014   0.00015   3.15983
   A157       3.38137   0.00000   0.00017   0.00054   0.00071   3.38209
   A158       3.00471   0.00000  -0.00016  -0.00018  -0.00034   3.00437
   A159       3.07236  -0.00002  -0.00009  -0.00021  -0.00030   3.07206
   A160       3.28377   0.00001  -0.00006   0.00003  -0.00004   3.28373
    D1        3.11372   0.00000   0.00001  -0.00005  -0.00004   3.11368
    D2        1.00799   0.00000  -0.00003  -0.00006  -0.00009   1.00789
    D3       -1.01646   0.00000  -0.00001  -0.00007  -0.00008  -1.01654
    D4        1.02320   0.00000   0.00002  -0.00005  -0.00003   1.02316
    D5       -1.08254   0.00000  -0.00003  -0.00006  -0.00009  -1.08263
    D6       -3.10699   0.00000   0.00000  -0.00007  -0.00008  -3.10706
    D7       -1.08619   0.00000   0.00000  -0.00007  -0.00006  -1.08625
    D8        3.09127   0.00000  -0.00004  -0.00008  -0.00012   3.09114
    D9        1.06682   0.00000  -0.00002  -0.00009  -0.00011   1.06671
   D10       -2.15015   0.00000  -0.00028  -0.00064  -0.00091  -2.15107
   D11        1.00173   0.00000  -0.00021  -0.00070  -0.00091   1.00082
   D12       -0.02815   0.00000  -0.00026  -0.00062  -0.00088  -0.02903
   D13        3.12373   0.00000  -0.00020  -0.00068  -0.00088   3.12286
   D14        1.98751   0.00000  -0.00028  -0.00062  -0.00090   1.98661
   D15       -1.14380   0.00000  -0.00022  -0.00067  -0.00090  -1.14469
   D16       -3.12922   0.00000   0.00005  -0.00007  -0.00002  -3.12924
   D17        0.02969   0.00000   0.00001   0.00005   0.00006   0.02975
   D18        0.00345   0.00001  -0.00001  -0.00002  -0.00002   0.00343
   D19       -3.12083   0.00001  -0.00004   0.00010   0.00006  -3.12078
   D20        3.13171  -0.00001  -0.00005  -0.00016  -0.00021   3.13150
   D21       -0.02520   0.00000   0.00002   0.00001   0.00003  -0.02517
   D22       -0.00199  -0.00001  -0.00001  -0.00020  -0.00021  -0.00219
   D23        3.12428   0.00000   0.00007  -0.00003   0.00003   3.12432
   D24       -0.00365   0.00000   0.00002   0.00023   0.00025  -0.00340
   D25        3.09297   0.00000   0.00025   0.00013   0.00038   3.09335
   D26        3.12199   0.00000   0.00005   0.00012   0.00017   3.12217
   D27       -0.06457   0.00000   0.00028   0.00003   0.00031  -0.06426
   D28       -0.00024   0.00001   0.00002   0.00036   0.00038   0.00014
   D29       -3.13742   0.00001   0.00003   0.00023   0.00026  -3.13715
   D30       -3.12647   0.00001  -0.00006   0.00019   0.00014  -3.12633
   D31        0.01954   0.00000  -0.00004   0.00007   0.00002   0.01956
   D32        0.00234  -0.00001  -0.00002  -0.00036  -0.00038   0.00196
   D33       -3.09396   0.00000  -0.00025  -0.00027  -0.00053  -3.09448
   D34        3.13940   0.00000  -0.00004  -0.00023  -0.00026   3.13914
   D35        0.04310   0.00000  -0.00026  -0.00014  -0.00041   0.04270
   D36        2.01279   0.00000  -0.00025   0.00046   0.00021   2.01300
   D37       -2.58838   0.00000  -0.00031   0.00058   0.00027  -2.58811
   D38        0.41103  -0.00001  -0.00025   0.00056   0.00031   0.41134
   D39       -1.05957   0.00002  -0.00015   0.00067   0.00051  -1.05906
   D40       -1.18304   0.00000   0.00003   0.00035   0.00038  -1.18267
   D41        0.49897   0.00000  -0.00003   0.00047   0.00044   0.49941
   D42       -2.78480  -0.00001   0.00003   0.00045   0.00048  -2.78432
   D43        2.02779   0.00002   0.00012   0.00056   0.00068   2.02846
   D44        1.06023   0.00000   0.00005  -0.00009  -0.00004   1.06019
   D45       -3.09891   0.00000   0.00007  -0.00011  -0.00003  -3.09895
   D46       -1.04549   0.00000   0.00015  -0.00009   0.00006  -1.04543
   D47       -1.03882   0.00000   0.00002  -0.00008  -0.00005  -1.03888
   D48        1.08521   0.00000   0.00005  -0.00009  -0.00005   1.08517
   D49        3.13864   0.00000   0.00012  -0.00007   0.00005   3.13869
   D50       -3.12877   0.00000   0.00004  -0.00008  -0.00004  -3.12881
   D51       -1.00473   0.00000   0.00006  -0.00009  -0.00003  -1.00476
   D52        1.04870   0.00000   0.00013  -0.00007   0.00006   1.04876
   D53       -1.06912   0.00000   0.00006  -0.00018  -0.00011  -1.06923
   D54        1.05436   0.00000   0.00002  -0.00019  -0.00017   1.05419
   D55        3.13147   0.00000   0.00004  -0.00022  -0.00019   3.13129
   D56        3.08353   0.00000   0.00005  -0.00016  -0.00010   3.08342
   D57       -1.07618   0.00000   0.00001  -0.00017  -0.00016  -1.07634
   D58        1.00093   0.00000   0.00003  -0.00020  -0.00018   1.00076
   D59        1.04841   0.00000  -0.00001  -0.00018  -0.00019   1.04821
   D60       -3.11131   0.00000  -0.00005  -0.00019  -0.00025  -3.11155
   D61       -1.03419   0.00000  -0.00004  -0.00023  -0.00026  -1.03445
   D62       -0.87761  -0.00001   0.00031   0.00015   0.00046  -0.87714
   D63        2.22100   0.00000   0.00028   0.00069   0.00097   2.22197
   D64       -3.02257  -0.00001   0.00036   0.00013   0.00049  -3.02208
   D65        0.07604   0.00000   0.00032   0.00067   0.00099   0.07703
   D66        1.21276  -0.00001   0.00037   0.00022   0.00059   1.21336
   D67       -1.97181   0.00000   0.00034   0.00076   0.00110  -1.97072
   D68        2.93530   0.00000   0.00031   0.00056   0.00087   2.93617
   D69       -0.16093   0.00000   0.00034  -0.00001   0.00033  -0.16060
   D70       -2.94999   0.00000  -0.00031  -0.00050  -0.00081  -2.95081
   D71        0.14760   0.00000  -0.00035   0.00005  -0.00030   0.14730
   D72        0.03087   0.00000   0.00001  -0.00019  -0.00017   0.03070
   D73       -0.12432   0.00000   0.00036  -0.00012   0.00024  -0.12408
   D74        2.39012   0.00001  -0.00019  -0.00091  -0.00109   2.38903
   D75       -1.04563   0.00000   0.00000  -0.00003  -0.00004  -1.04567
   D76        1.07772   0.00000   0.00004  -0.00006  -0.00002   1.07770
   D77        3.10004   0.00000   0.00000  -0.00003  -0.00003   3.10001
   D78       -3.13459   0.00000   0.00001  -0.00001   0.00000  -3.13459
   D79       -1.01124   0.00000   0.00005  -0.00003   0.00002  -1.01122
   D80        1.01107   0.00000   0.00001   0.00000   0.00001   1.01109
   D81        1.06269   0.00000  -0.00001  -0.00003  -0.00004   1.06266
   D82       -3.09714   0.00000   0.00004  -0.00005  -0.00002  -3.09716
   D83       -1.07483   0.00000   0.00000  -0.00002  -0.00002  -1.07485
   D84       -0.08212   0.00000   0.00035   0.00077   0.00112  -0.08100
   D85        3.03868   0.00000   0.00050   0.00061   0.00111   3.03979
   D86       -2.20353   0.00001   0.00032   0.00079   0.00111  -2.20242
   D87        0.91727   0.00000   0.00046   0.00063   0.00109   0.91837
   D88        2.05226   0.00000   0.00036   0.00078   0.00114   2.05340
   D89       -1.11012   0.00000   0.00050   0.00062   0.00113  -1.10900
   D90        3.11864   0.00000   0.00013  -0.00011   0.00001   3.11865
   D91        0.01110   0.00000   0.00007  -0.00009  -0.00002   0.01108
   D92       -0.00480   0.00000   0.00000   0.00002   0.00003  -0.00477
   D93       -3.11234   0.00000  -0.00006   0.00005   0.00000  -3.11234
   D94       -3.11941   0.00000  -0.00011   0.00004  -0.00007  -3.11948
   D95       -0.00709   0.00000  -0.00003   0.00015   0.00012  -0.00698
   D96        0.00649   0.00000   0.00000  -0.00008  -0.00008   0.00641
   D97        3.11881   0.00000   0.00008   0.00003   0.00011   3.11891
   D98        0.00135   0.00000   0.00000   0.00004   0.00004   0.00138
   D99       -2.90888   0.00001  -0.00008   0.00002  -0.00006  -2.90895
   D100       3.11182   0.00000   0.00005   0.00001   0.00006   3.11188
   D101       0.20159   0.00000  -0.00003  -0.00001  -0.00004   0.20156
   D102      -0.00601   0.00000   0.00000   0.00011   0.00011  -0.00590
   D103       3.09483   0.00000  -0.00003   0.00009   0.00005   3.09488
   D104      -3.11821   0.00000  -0.00008   0.00000  -0.00008  -3.11829
   D105      -0.01738   0.00000  -0.00011  -0.00002  -0.00013  -0.01751
   D106       0.00287   0.00000   0.00000  -0.00009  -0.00009   0.00278
   D107       2.90951   0.00000   0.00009  -0.00009   0.00000   2.90950
   D108      -3.09783   0.00000   0.00004  -0.00007  -0.00003  -3.09786
   D109      -0.19119   0.00000   0.00012  -0.00007   0.00006  -0.19113
   D110      -0.57947  -0.00001  -0.00019  -0.00038  -0.00057  -0.58004
   D111      -2.10495   0.00001  -0.00017  -0.00032  -0.00049  -2.10544
   D112       1.06790   0.00001  -0.00017  -0.00019  -0.00036   1.06754
   D113       2.69901   0.00000  -0.00003  -0.00020  -0.00023   2.69878
   D114       2.84002   0.00000  -0.00029  -0.00039  -0.00068   2.83934
   D115       1.31453   0.00001  -0.00027  -0.00033  -0.00060   1.31393
   D116      -1.79580   0.00001  -0.00027  -0.00020  -0.00047  -1.79627
   D117      -0.16469   0.00000  -0.00013  -0.00021  -0.00034  -0.16503
   D118      -1.05884   0.00000  -0.00003   0.00002  -0.00001  -1.05885
   D119       3.09873   0.00000  -0.00010   0.00003  -0.00007   3.09867
   D120       1.07463   0.00000  -0.00008   0.00000  -0.00008   1.07455
   D121       1.04985   0.00000  -0.00002   0.00003   0.00001   1.04986
   D122      -1.07577   0.00000  -0.00009   0.00004  -0.00005  -1.07581
   D123      -3.09987   0.00000  -0.00007   0.00001  -0.00006  -3.09992
   D124      -3.14083   0.00000  -0.00002   0.00001  -0.00001  -3.14084
   D125       1.01674   0.00000  -0.00009   0.00002  -0.00007   1.01667
   D126      -1.00736   0.00000  -0.00008  -0.00001  -0.00008  -1.00744
   D127       0.29507   0.00000   0.00013  -0.00075  -0.00062   0.29445
   D128      -2.83501   0.00000  -0.00026  -0.00077  -0.00103  -2.83603
   D129       2.41776   0.00000   0.00018  -0.00077  -0.00059   2.41717
   D130      -0.71232   0.00000  -0.00020  -0.00079  -0.00099  -0.71331
   D131      -1.83097   0.00000   0.00016  -0.00077  -0.00060  -1.83157
   D132       1.32214   0.00000  -0.00022  -0.00078  -0.00101   1.32114
   D133      -3.12312   0.00001  -0.00031   0.00026  -0.00005  -3.12317
   D134       0.00781   0.00000  -0.00023   0.00008  -0.00015   0.00766
   D135       0.00855   0.00001   0.00002   0.00028   0.00030   0.00885
   D136       3.13948   0.00000   0.00010   0.00009   0.00020   3.13968
   D137       3.12522   0.00000   0.00028  -0.00018   0.00010   3.12532
   D138      -0.00242   0.00000   0.00022  -0.00001   0.00021  -0.00222
   D139      -0.00750  -0.00001  -0.00001  -0.00020  -0.00021  -0.00771
   D140      -3.13515   0.00000  -0.00008  -0.00002  -0.00010  -3.13525
   D141      -0.00647  -0.00001  -0.00002  -0.00026  -0.00028  -0.00675
   D142       2.96194  -0.00001   0.00025  -0.00003   0.00022   2.96216
   D143      -3.13834   0.00000  -0.00010  -0.00009  -0.00018  -3.13852
   D144      -0.16993   0.00000   0.00017   0.00014   0.00031  -0.16962
   D145       0.00383   0.00000   0.00000   0.00004   0.00005   0.00387
   D146      -3.10997   0.00000   0.00000   0.00012   0.00012  -3.10984
   D147       3.13145   0.00000   0.00007  -0.00013  -0.00006   3.13139
   D148       0.01766   0.00000   0.00007  -0.00005   0.00002   0.01767
   D149       0.00154   0.00000   0.00001   0.00013   0.00014   0.00167
   D150      -2.97071   0.00000  -0.00023  -0.00008  -0.00031  -2.97102
   D151       3.11531   0.00000   0.00000   0.00005   0.00005   3.11537
   D152       0.14307   0.00000  -0.00024  -0.00016  -0.00039   0.14267
   D153      -1.46193   0.00001   0.00018  -0.00043  -0.00025  -1.46218
   D154       0.19863   0.00000   0.00016  -0.00051  -0.00034   0.19828
   D155       1.70821  -0.00002  -0.00003  -0.00065  -0.00068   1.70754
   D156      -3.10259   0.00000  -0.00010  -0.00065  -0.00075  -3.10334
   D157       1.47534   0.00001   0.00049  -0.00017   0.00032   1.47565
   D158       3.13589   0.00000   0.00047  -0.00025   0.00022   3.13611
   D159      -1.63771  -0.00002   0.00028  -0.00039  -0.00012  -1.63782
   D160      -0.16532   0.00001   0.00021  -0.00040  -0.00019  -0.16551
   D161       0.09246   0.00000  -0.00031   0.00017  -0.00014   0.09231
   D162      -2.49951   0.00002   0.00048   0.00106   0.00154  -2.49797
   D163       1.73346  -0.00002  -0.00053  -0.00134  -0.00187   1.73159
   D164       0.06511  -0.00001  -0.00051  -0.00127  -0.00179   0.06333
   D165      -1.45628   0.00000  -0.00033  -0.00115  -0.00148  -1.45776
   D166      -2.91859  -0.00002  -0.00025  -0.00114  -0.00140  -2.91999
   D167      -0.73504   0.00000   0.00028  -0.00041  -0.00013  -0.73517
   D168      -2.40339   0.00001   0.00030  -0.00034  -0.00004  -2.40343
   D169       2.35840   0.00002   0.00048  -0.00022   0.00026   2.35866
   D170       0.89609   0.00000   0.00056  -0.00021   0.00035   0.89644
   D171       0.81619   0.00001   0.00015  -0.00059  -0.00044   0.81575
   D172      -2.34281   0.00000   0.00016  -0.00070  -0.00054  -2.34335
   D173       0.10496  -0.00001  -0.00020  -0.00002  -0.00023   0.10473
   D174      -3.09009  -0.00001  -0.00036  -0.00010  -0.00046  -3.09055
   D175      -3.01989   0.00000  -0.00021   0.00008  -0.00013  -3.02002
   D176       0.06824   0.00000  -0.00036   0.00001  -0.00036   0.06788
   D177      -1.15973   0.00000  -0.00044  -0.00073  -0.00117  -1.16090
   D178       0.88657   0.00000  -0.00044  -0.00072  -0.00116   0.88541
   D179       3.01386   0.00000  -0.00050  -0.00071  -0.00121   3.01265
   D180       1.96531   0.00000  -0.00043  -0.00083  -0.00127   1.96404
   D181      -2.27158  -0.00001  -0.00043  -0.00082  -0.00125  -2.27283
   D182      -0.14429   0.00000  -0.00049  -0.00082  -0.00131  -0.14559
   D183       3.08724   0.00001   0.00026   0.00094   0.00121   3.08845
   D184       1.39563   0.00001   0.00030   0.00080   0.00110   1.39673
   D185      -1.60451   0.00002   0.00024   0.00083   0.00107  -1.60344
   D186      -0.14544  -0.00001   0.00011   0.00069   0.00080  -0.14464
   D187      -1.36915  -0.00002   0.00018  -0.00001   0.00016  -1.36899
   D188       0.65648  -0.00001   0.00015   0.00005   0.00021   0.65669
   D189       2.73082  -0.00001   0.00024   0.00009   0.00033   2.73115
   D190       1.82578  -0.00001   0.00033   0.00006   0.00039   1.82617
   D191      -2.43178   0.00000   0.00031   0.00013   0.00043  -2.43134
   D192      -0.35744   0.00000   0.00040   0.00016   0.00056  -0.35688
   D193       0.74637   0.00000  -0.00005   0.00051   0.00046   0.74683
   D194      -2.46918  -0.00001   0.00026   0.00023   0.00049  -2.46869
   D195      -1.32878   0.00000  -0.00008   0.00045   0.00037  -1.32841
   D196       1.73885  -0.00001   0.00023   0.00017   0.00040   1.73925
   D197       2.90016   0.00000  -0.00012   0.00042   0.00030   2.90046
   D198      -0.31539  -0.00001   0.00019   0.00014   0.00033  -0.31506
   D199       0.90447   0.00001   0.00020  -0.00042  -0.00022   0.90425
   D200      -2.15815   0.00002  -0.00013  -0.00012  -0.00025  -2.15840
   D201       0.00416   0.00000  -0.00029  -0.00010  -0.00039   0.00377
   D202      -2.90251   0.00001  -0.00054   0.00010  -0.00044  -2.90296
   D203       3.06920  -0.00001   0.00003  -0.00039  -0.00036   3.06885
   D204       0.16253   0.00000  -0.00021  -0.00020  -0.00041   0.16212
   D205       2.11969   0.00000  -0.00009   0.00001  -0.00008   2.11961
   D206      -2.65129  -0.00001  -0.00010  -0.00005  -0.00016  -2.65145
   D207       0.48151  -0.00001  -0.00007  -0.00016  -0.00023   0.48128
   D208      -1.16206   0.00000  -0.00024  -0.00017  -0.00040  -1.16247
   D209      -2.49030   0.00000   0.00028  -0.00059  -0.00031  -2.49061
   D210      -0.39980   0.00000   0.00021  -0.00065  -0.00043  -0.40023
   D211       1.67681   0.00000   0.00021  -0.00060  -0.00039   1.67641
   D212       0.88304   0.00001   0.00004  -0.00040  -0.00036   0.88267
   D213       2.97354   0.00001  -0.00003  -0.00045  -0.00048   2.97306
   D214      -1.23305   0.00001  -0.00003  -0.00041  -0.00044  -1.23349
         Item               Value     Threshold  Converged?
 Maximum Force            0.000082     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.005942     0.001800     NO 
 RMS     Displacement     0.001235     0.001200     NO 
 Predicted change in Energy=-3.398918D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.819674   -2.723828   -3.550338
      2          6           0       -3.153639   -1.325242   -3.620836
      3          6           0       -1.922274   -1.189550   -2.767505
      4          6           0       -1.587332   -0.306689   -1.751531
      5          7           0       -0.803274   -2.027449   -2.900704
      6          6           0        0.147636   -1.635586   -1.990015
      7          7           0       -0.293007   -0.590307   -1.273826
      8          6           0       -5.097088   -1.106278   -0.168818
      9          6           0       -5.827389   -0.074331    0.718759
     10          6           0       -5.273489    1.362599    0.552437
     11          6           0       -3.801860    1.433032    0.954087
     12          8           0       -3.415641    0.954056    2.073054
     13          8           0       -2.954282    1.963919    0.070418
     14          6           0       -1.994647   -4.248254    3.029067
     15          6           0       -0.673901   -3.880526    3.737224
     16          6           0        0.080003   -2.770714    3.052301
     17          6           0       -0.129389   -2.069879    1.874027
     18          7           0        1.244031   -2.203793    3.599397
     19          6           0        1.684443   -1.203885    2.766757
     20          7           0        0.872638   -1.097018    1.705556
     21          6           0        4.981451   -3.700444   -1.379080
     22          6           0        5.310818   -2.342612   -2.035549
     23          6           0        4.300932   -1.282999   -1.685970
     24          6           0        3.344638   -1.210706   -0.683237
     25          7           0        4.151179   -0.086817   -2.405236
     26          6           0        3.132036    0.645411   -1.837895
     27          7           0        2.622382   -0.013185   -0.790564
     28          1           0       -4.723357   -2.744891   -4.170627
     29          1           0       -4.105423   -2.969311   -2.521442
     30          1           0       -3.151581   -3.515022   -3.918121
     31          1           0       -3.870635   -0.564323   -3.294440
     32          1           0       -2.911097   -1.093334   -4.669144
     33          1           0       -2.185378    0.488817   -1.330336
     34          1           0       -0.719184   -2.798908   -3.549491
     35          1           0        1.108010   -2.112646   -1.885707
     36          1           0       -4.030663   -1.154527    0.084280
     37          1           0       -5.186950   -0.841462   -1.231968
     38          1           0       -5.524702   -2.109078   -0.033946
     39          1           0       -6.900210   -0.073967    0.478595
     40          1           0       -5.725726   -0.361957    1.772380
     41          1           0       -5.379810    1.711242   -0.481337
     42          1           0       -5.841939    2.044254    1.200986
     43          1           0       -2.672011   -3.387328    2.985556
     44          1           0       -2.502739   -5.052834    3.572143
     45          1           0       -1.813108   -4.596911    2.004654
     46          1           0       -0.895343   -3.580692    4.772648
     47          1           0       -0.035380   -4.775009    3.802173
     48          1           0       -0.931371   -2.174959    1.162738
     49          1           0        1.670100   -2.472068    4.477388
     50          1           0        2.535257   -0.572084    2.961429
     51          1           0        4.975076   -3.621508   -0.285161
     52          1           0        4.001567   -4.071331   -1.703175
     53          1           0        5.734671   -4.447678   -1.652568
     54          1           0        5.352353   -2.467065   -3.127802
     55          1           0        6.315742   -2.022491   -1.722281
     56          1           0        3.122983   -1.928054    0.089430
     57          1           0        4.694222    0.185307   -3.214949
     58          1           0        2.778764    1.596682   -2.201781
     59          8           0       -0.833874    1.279401    1.129624
     60          1           0       -1.275021    0.931880    1.936977
     61          1           0       -1.685041    1.667566    0.582529
     62          6           0        2.765654    2.720199    1.616396
     63          8           0        2.160733    1.605777    1.625170
     64          7           0        2.137595    3.882602    1.272325
     65          6           0        0.695905    3.971415    1.009532
     66          6           0        0.292497    3.460365   -0.380906
     67          8           0        0.807871    2.385440   -0.840386
     68          7           0       -0.673122    4.147036   -1.020981
     69          1           0        0.159398    3.314915    1.707465
     70          1           0        0.373237    5.004729    1.171805
     71          1           0        2.683692    4.735216    1.240245
     72          1           0       -1.074127    4.956043   -0.557595
     73          6           0       -1.383519    3.644836   -2.213929
     74          1           0       -1.572905    4.472711   -2.904508
     75          1           0       -0.758934    2.895258   -2.703563
     76          1           0       -2.324877    3.181211   -1.896402
     77          6           0        4.225916    2.819713    2.013505
     78          1           0        4.324392    2.581945    3.079401
     79          1           0        4.801250    2.075039    1.454604
     80          1           0        4.653921    3.811823    1.838374
     81         12           0        0.816590    0.529357    0.280401
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0973954      0.0737600      0.0668214
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.4082660063 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32549 LenP2D=  116684.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000146   -0.000022    0.000137 Ang=   0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347567     A.U. after    8 cycles
            NFock=  8  Conv=0.40D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32549 LenP2D=  116684.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002589   -0.000010345   -0.000004184
      3        6          -0.000000053    0.000002115    0.000007415
      4        6          -0.000012119    0.000019934    0.000018009
      5        7           0.000022329   -0.000020911   -0.000009126
      6        6          -0.000020078    0.000033372    0.000002906
      7        7           0.000005659   -0.000002297    0.000012799
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000003411    0.000008099    0.000015889
     10        6           0.000021772   -0.000014277    0.000008668
     11        6          -0.000029574   -0.000028127   -0.000015733
     12        8           0.000044793    0.000038931   -0.000042507
     13        8          -0.000017350   -0.000018401    0.000069972
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000001303   -0.000003334   -0.000002458
     16        6          -0.000012193   -0.000004844    0.000031548
     17        6          -0.000003986    0.000030640   -0.000031982
     18        7           0.000015316   -0.000012556    0.000016453
     19        6          -0.000004481    0.000014224   -0.000056353
     20        7          -0.000023931   -0.000023630    0.000056823
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000004075   -0.000000445    0.000001443
     23        6          -0.000003198    0.000015308   -0.000057353
     24        6           0.000031491    0.000001424    0.000045761
     25        7          -0.000025501   -0.000027340   -0.000002196
     26        6           0.000018068    0.000000368    0.000055022
     27        7          -0.000073594    0.000007448   -0.000077205
     28        1           0.000000549    0.000001472   -0.000000561
     29        1          -0.000000832   -0.000000515    0.000000543
     30        1           0.000000714    0.000000686    0.000000591
     31        1          -0.000000231   -0.000000917   -0.000004825
     32        1          -0.000003167    0.000000712    0.000001428
     33        1          -0.000003296    0.000003088   -0.000010167
     34        1           0.000004454    0.000004428   -0.000005058
     35        1          -0.000005307    0.000000681   -0.000006259
     36        1           0.000005333    0.000001614    0.000008064
     37        1           0.000004820   -0.000002275    0.000002067
     38        1          -0.000000207    0.000002251   -0.000001011
     39        1           0.000001773    0.000000931   -0.000001708
     40        1          -0.000006172    0.000000434   -0.000006204
     41        1           0.000000727   -0.000000740   -0.000001561
     42        1           0.000002226    0.000010696   -0.000006559
     43        1           0.000000532   -0.000001805   -0.000000273
     44        1           0.000000760    0.000000112   -0.000000487
     45        1          -0.000000837   -0.000000288   -0.000000524
     46        1          -0.000002737   -0.000003281   -0.000000205
     47        1           0.000001890   -0.000000617   -0.000002337
     48        1           0.000006442   -0.000001472   -0.000002071
     49        1           0.000006842   -0.000004984    0.000000310
     50        1          -0.000004815    0.000003009    0.000011935
     51        1          -0.000001780    0.000002260   -0.000000279
     52        1          -0.000001816   -0.000001559    0.000000900
     53        1          -0.000000829   -0.000000514   -0.000000285
     54        1          -0.000003746    0.000000013    0.000001900
     55        1          -0.000000651    0.000000159    0.000002367
     56        1          -0.000001735   -0.000002136    0.000005194
     57        1          -0.000004849   -0.000005355    0.000003806
     58        1           0.000000119    0.000005383   -0.000014966
     59        8           0.000112644    0.000005180   -0.000010343
     60        1          -0.000139103   -0.000031940    0.000039960
     61        1           0.000034846    0.000032538   -0.000047286
     62        6           0.000000026   -0.000056349    0.000014390
     63        8          -0.000000448    0.000032616   -0.000055003
     64        7           0.000021267    0.000030659   -0.000034257
     65        6          -0.000021410    0.000008360    0.000006519
     66        6          -0.000007847   -0.000027716    0.000010007
     67        8          -0.000004553    0.000007206   -0.000005136
     68        7           0.000012075   -0.000017490    0.000031098
     69        1           0.000014025    0.000003140   -0.000001251
     70        1           0.000003017    0.000002214    0.000004650
     71        1           0.000002672    0.000003931    0.000012962
     72        1          -0.000011809   -0.000002985   -0.000009734
     73        6          -0.000001006    0.000018041   -0.000024767
     74        1          -0.000011591    0.000001986   -0.000004399
     75        1          -0.000012801    0.000006752   -0.000005881
     76        1          -0.000005279   -0.000004258    0.000024417
     77        6           0.000004371    0.000015141    0.000005091
     78        1          -0.000003957   -0.000003594   -0.000003720
     79        1          -0.000001230   -0.000000288    0.000000700
     80        1           0.000007350   -0.000001267   -0.000004640
     81       12           0.000078670   -0.000023541    0.000047455
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000139103 RMS     0.000022026

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000074551 RMS     0.000011582
 Search for a local minimum.
 Step number  18 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14   15   16   17
                                                     18
 DE= -4.32D-07 DEPred=-3.40D-07 R= 1.27D+00
 Trust test= 1.27D+00 RLast= 9.30D-03 DXMaxT set to 4.41D-01
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00130   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00317   0.00339   0.00405   0.00458   0.00512
     Eigenvalues ---    0.00552   0.00671   0.00710   0.00758   0.00912
     Eigenvalues ---    0.00974   0.01003   0.01174   0.01290   0.01310
     Eigenvalues ---    0.01357   0.01373   0.01399   0.01441   0.01486
     Eigenvalues ---    0.01539   0.01716   0.01790   0.01828   0.01832
     Eigenvalues ---    0.01877   0.01894   0.01928   0.02030   0.02054
     Eigenvalues ---    0.02092   0.02128   0.02224   0.02261   0.02276
     Eigenvalues ---    0.02324   0.02469   0.02491   0.02761   0.02958
     Eigenvalues ---    0.03040   0.03398   0.03593   0.03785   0.03944
     Eigenvalues ---    0.04075   0.04152   0.04284   0.04542   0.04780
     Eigenvalues ---    0.04947   0.05244   0.05345   0.05368   0.05379
     Eigenvalues ---    0.05387   0.05394   0.05440   0.05466   0.05472
     Eigenvalues ---    0.05512   0.05514   0.05530   0.05629   0.06024
     Eigenvalues ---    0.06067   0.06672   0.06899   0.06951   0.07258
     Eigenvalues ---    0.07439   0.07473   0.07659   0.07916   0.08083
     Eigenvalues ---    0.08283   0.09046   0.09204   0.09294   0.09462
     Eigenvalues ---    0.09522   0.09598   0.09679   0.10076   0.10558
     Eigenvalues ---    0.11105   0.11408   0.11836   0.12307   0.12731
     Eigenvalues ---    0.12845   0.12949   0.13047   0.13237   0.14417
     Eigenvalues ---    0.15067   0.15756   0.15868   0.15978   0.15983
     Eigenvalues ---    0.15987   0.15991   0.15994   0.15997   0.15999
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16004   0.16007   0.16011
     Eigenvalues ---    0.16016   0.16034   0.16042   0.16200   0.16486
     Eigenvalues ---    0.17177   0.18105   0.18469   0.20889   0.21387
     Eigenvalues ---    0.21570   0.21879   0.22050   0.22189   0.22738
     Eigenvalues ---    0.22854   0.23113   0.23420   0.23455   0.23553
     Eigenvalues ---    0.23816   0.24410   0.24530   0.24695   0.24814
     Eigenvalues ---    0.25033   0.25261   0.26736   0.27345   0.27736
     Eigenvalues ---    0.28022   0.28112   0.28205   0.28866   0.29818
     Eigenvalues ---    0.30574   0.30665   0.31130   0.31485   0.31674
     Eigenvalues ---    0.31946   0.33597   0.33629   0.33642   0.33689
     Eigenvalues ---    0.33694   0.33758   0.33764   0.33780   0.33804
     Eigenvalues ---    0.33864   0.33977   0.33982   0.34017   0.34038
     Eigenvalues ---    0.34044   0.34061   0.34081   0.34094   0.34102
     Eigenvalues ---    0.34129   0.34165   0.34174   0.34175   0.34226
     Eigenvalues ---    0.34255   0.34263   0.34280   0.34290   0.34398
     Eigenvalues ---    0.34617   0.35064   0.35970   0.36047   0.36300
     Eigenvalues ---    0.36310   0.36325   0.36363   0.36965   0.39115
     Eigenvalues ---    0.39555   0.39916   0.42360   0.42519   0.42715
     Eigenvalues ---    0.45095   0.45220   0.45285   0.45510   0.45597
     Eigenvalues ---    0.45610   0.45702   0.45856   0.48724   0.48845
     Eigenvalues ---    0.48981   0.48996   0.51325   0.54644   0.54978
     Eigenvalues ---    0.55477   0.55778   0.57237   0.71255   0.71895
     Eigenvalues ---    0.746171000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-1.42237442D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.41073    0.08489   -0.72849    0.05961    0.17326
 Iteration  1 RMS(Cart)=  0.00132694 RMS(Int)=  0.00000042
 Iteration  2 RMS(Cart)=  0.00000189 RMS(Int)=  0.00000018
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000018
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00001   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00000   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387   0.00001   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00000   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722   0.00002   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478  -0.00001   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00000   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729  -0.00001   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00000   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93036  -0.00001  -0.00001  -0.00001  -0.00002   2.93034
    R2        2.07168   0.00000   0.00000   0.00000   0.00000   2.07168
    R3        2.07056   0.00000   0.00000   0.00000   0.00000   2.07056
    R4        2.07664   0.00000   0.00000   0.00001   0.00001   2.07664
    R5        2.84267   0.00000   0.00001   0.00001   0.00002   2.84269
    R6        2.06976   0.00000   0.00000   0.00000   0.00000   2.06976
    R7        2.08004   0.00000   0.00000   0.00000   0.00000   2.08004
    R8        2.62109  -0.00002   0.00000  -0.00003  -0.00002   2.62107
    R9        2.65369   0.00001  -0.00002   0.00001  -0.00001   2.65368
   R10        2.66171   0.00000   0.00002   0.00001   0.00003   2.66174
   R11        2.04221   0.00000   0.00001   0.00001   0.00001   2.04223
   R12        2.59598  -0.00002   0.00001  -0.00002  -0.00001   2.59597
   R13        1.91147   0.00000   0.00000   0.00000   0.00000   1.91147
   R14        2.53512   0.00001   0.00002   0.00000   0.00002   2.53515
   R15        2.03599   0.00000   0.00000  -0.00001   0.00000   2.03598
   R16        4.18329   0.00002   0.00013  -0.00027  -0.00014   4.18315
   R17        2.91903   0.00000   0.00001  -0.00002  -0.00001   2.91902
   R18        2.07324   0.00000   0.00000   0.00001   0.00000   2.07324
   R19        2.07740   0.00000   0.00000   0.00001   0.00001   2.07741
   R20        2.07582   0.00000   0.00000   0.00000   0.00000   2.07582
   R21        2.92709   0.00001   0.00002  -0.00004  -0.00002   2.92706
   R22        2.07752   0.00000  -0.00001   0.00000  -0.00001   2.07751
   R23        2.07283   0.00001   0.00000   0.00000  -0.00001   2.07283
   R24        2.88576  -0.00002  -0.00001   0.00000   0.00000   2.88576
   R25        2.07142   0.00000   0.00001   0.00000   0.00001   2.07143
   R26        2.07733   0.00000   0.00000   0.00000   0.00000   2.07733
   R27        2.41314   0.00004   0.00005   0.00010   0.00015   2.41329
   R28        2.52199   0.00004  -0.00007  -0.00006  -0.00014   2.52185
   R29        4.05357  -0.00005  -0.00255  -0.00263  -0.00519   4.04838
   R30        2.64633   0.00004   0.00091   0.00118   0.00208   2.64841
   R31        2.91599  -0.00001  -0.00001  -0.00002  -0.00003   2.91596
   R32        2.07174   0.00000   0.00000   0.00000   0.00000   2.07174
   R33        2.07047   0.00000   0.00000   0.00000   0.00000   2.07047
   R34        2.07349   0.00000   0.00000   0.00000   0.00000   2.07348
   R35        2.84664  -0.00001   0.00000  -0.00001  -0.00001   2.84663
   R36        2.07959   0.00000   0.00000   0.00000   0.00000   2.07960
   R37        2.08044   0.00000   0.00000   0.00000   0.00000   2.08044
   R38        2.62076  -0.00003   0.00003  -0.00002   0.00001   2.62077
   R39        2.65618   0.00001  -0.00006   0.00001  -0.00005   2.65613
   R40        2.65834   0.00000   0.00001   0.00002   0.00003   2.65837
   R41        2.03543  -0.00001   0.00001  -0.00001   0.00000   2.03543
   R42        2.59593  -0.00003   0.00004  -0.00004   0.00001   2.59594
   R43        1.91262   0.00000   0.00000   0.00000   0.00000   1.91262
   R44        2.53293   0.00002   0.00000   0.00002   0.00001   2.53295
   R45        2.03613  -0.00001   0.00000  -0.00001  -0.00001   2.03612
   R46        4.08780  -0.00003  -0.00001  -0.00015  -0.00016   4.08764
   R47        2.91725   0.00000  -0.00002  -0.00001  -0.00003   2.91722
   R48        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
   R49        2.07248   0.00000   0.00000   0.00000   0.00000   2.07248
   R50        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R51        2.84393   0.00000   0.00000  -0.00001  -0.00001   2.84392
   R52        2.07890   0.00000   0.00000   0.00000   0.00001   2.07890
   R53        2.07912   0.00000   0.00001   0.00000   0.00001   2.07912
   R54        2.62202  -0.00004   0.00003  -0.00002   0.00000   2.62203
   R55        2.65278   0.00003  -0.00008   0.00002  -0.00006   2.65271
   R56        2.65049   0.00000   0.00000   0.00002   0.00002   2.65051
   R57        2.03594   0.00000   0.00001   0.00000   0.00001   2.03595
   R58        2.60253  -0.00003   0.00005  -0.00003   0.00002   2.60256
   R59        1.91281   0.00000   0.00000   0.00000   0.00000   1.91281
   R60        2.52856   0.00002   0.00000   0.00001   0.00001   2.52857
   R61        2.03716  -0.00001   0.00001   0.00000   0.00000   2.03717
   R62        4.09779  -0.00007  -0.00040  -0.00034  -0.00075   4.09704
   R63        1.85848   0.00001   0.00011   0.00008   0.00019   1.85867
   R64        2.04795  -0.00002  -0.00031  -0.00053  -0.00084   2.04711
   R65        3.78312  -0.00002   0.00028  -0.00007   0.00020   3.78333
   R66        2.39626   0.00003   0.00006  -0.00001   0.00005   2.39631
   R67        2.58003  -0.00002  -0.00007   0.00000  -0.00007   2.57996
   R68        2.86589   0.00001   0.00002   0.00003   0.00005   2.86594
   R69        4.12887   0.00003  -0.00017   0.00057   0.00040   4.12927
   R70        2.77437   0.00003  -0.00003   0.00003   0.00001   2.77438
   R71        1.91432   0.00000   0.00000  -0.00001   0.00000   1.91432
   R72        2.90135   0.00001  -0.00005   0.00002  -0.00003   2.90132
   R73        2.07521   0.00000  -0.00001   0.00001  -0.00001   2.07520
   R74        2.06853   0.00000  -0.00001  -0.00001  -0.00002   2.06851
   R75        2.41427   0.00000   0.00005   0.00001   0.00005   2.41432
   R76        2.54492   0.00002  -0.00005   0.00006   0.00001   2.54493
   R77        4.09739  -0.00001  -0.00038  -0.00009  -0.00047   4.09692
   R78        1.91789   0.00001   0.00000   0.00001   0.00001   1.91789
   R79        2.79014   0.00001  -0.00002   0.00004   0.00003   2.79017
   R80        2.06849   0.00000   0.00001  -0.00001   0.00000   2.06849
   R81        2.06293   0.00000   0.00000   0.00000   0.00000   2.06293
   R82        2.07175   0.00000   0.00000   0.00001   0.00001   2.07176
   R83        2.07213   0.00000   0.00000   0.00001   0.00001   2.07214
   R84        2.06830   0.00000  -0.00001  -0.00001  -0.00001   2.06828
   R85        2.06849   0.00000   0.00000   0.00000   0.00001   2.06849
    A1        1.92373   0.00000   0.00000   0.00000   0.00000   1.92374
    A2        1.93561   0.00000   0.00000   0.00000   0.00001   1.93562
    A3        1.95306   0.00000   0.00002   0.00001   0.00003   1.95309
    A4        1.88813   0.00000   0.00000  -0.00001  -0.00001   1.88812
    A5        1.87334   0.00000  -0.00002  -0.00002  -0.00004   1.87330
    A6        1.88759   0.00000   0.00000   0.00001   0.00001   1.88760
    A7        1.99013   0.00000  -0.00001   0.00000   0.00000   1.99013
    A8        1.90908   0.00000   0.00001   0.00000   0.00001   1.90909
    A9        1.90495   0.00000   0.00002  -0.00001   0.00000   1.90495
   A10        1.87984   0.00000   0.00002   0.00002   0.00003   1.87988
   A11        1.91866   0.00000  -0.00002  -0.00001  -0.00003   1.91863
   A12        1.85636   0.00000  -0.00001   0.00000  -0.00002   1.85634
   A13        2.30582  -0.00002   0.00004   0.00001   0.00005   2.30587
   A14        2.14678   0.00003  -0.00007   0.00004  -0.00003   2.14675
   A15        1.83055  -0.00001   0.00002  -0.00004  -0.00002   1.83053
   A16        1.92001   0.00001   0.00000   0.00002   0.00001   1.92003
   A17        2.24004   0.00000  -0.00009   0.00002  -0.00007   2.23997
   A18        2.12300  -0.00001   0.00009  -0.00004   0.00005   2.12305
   A19        1.89495   0.00001  -0.00002   0.00006   0.00004   1.89499
   A20        2.19218   0.00000  -0.00001  -0.00002  -0.00003   2.19215
   A21        2.19595  -0.00001   0.00003  -0.00004  -0.00001   2.19594
   A22        1.92710   0.00000   0.00003  -0.00005  -0.00002   1.92707
   A23        2.15904   0.00000  -0.00005   0.00004  -0.00001   2.15903
   A24        2.19704   0.00000   0.00002   0.00001   0.00003   2.19708
   A25        1.85216  -0.00001  -0.00003   0.00002  -0.00001   1.85215
   A26        2.21040   0.00000   0.00007   0.00010   0.00017   2.21057
   A27        2.21965   0.00001  -0.00005  -0.00010  -0.00015   2.21950
   A28        1.93519   0.00001  -0.00001   0.00001   0.00001   1.93520
   A29        1.93491   0.00000  -0.00002  -0.00001  -0.00002   1.93489
   A30        1.93401   0.00000   0.00002   0.00000   0.00002   1.93403
   A31        1.88931  -0.00001   0.00001  -0.00001  -0.00001   1.88931
   A32        1.88590   0.00000   0.00000   0.00000   0.00001   1.88591
   A33        1.88266   0.00000   0.00000   0.00000  -0.00001   1.88265
   A34        1.97033   0.00001  -0.00003  -0.00003  -0.00006   1.97026
   A35        1.91353   0.00000  -0.00002   0.00003   0.00000   1.91353
   A36        1.91021   0.00000   0.00003   0.00000   0.00003   1.91024
   A37        1.90202   0.00000   0.00001   0.00004   0.00005   1.90207
   A38        1.88941   0.00000  -0.00001  -0.00004  -0.00005   1.88936
   A39        1.87587   0.00000   0.00004   0.00000   0.00003   1.87591
   A40        1.93816   0.00000   0.00001   0.00008   0.00009   1.93825
   A41        1.94082   0.00000   0.00000   0.00001   0.00002   1.94084
   A42        1.90390  -0.00001   0.00004  -0.00002   0.00002   1.90393
   A43        1.90377   0.00000   0.00000  -0.00002  -0.00002   1.90375
   A44        1.89079   0.00000  -0.00004  -0.00004  -0.00008   1.89071
   A45        1.88496   0.00000  -0.00001  -0.00002  -0.00004   1.88492
   A46        2.09976   0.00000  -0.00004  -0.00006  -0.00010   2.09966
   A47        2.04454  -0.00001   0.00011   0.00003   0.00015   2.04469
   A48        2.13806   0.00001  -0.00008   0.00003  -0.00005   2.13801
   A49        1.82359  -0.00002   0.00050   0.00035   0.00085   1.82445
   A50        1.82275  -0.00002  -0.00031  -0.00035  -0.00066   1.82209
   A51        1.93896   0.00000  -0.00001  -0.00001  -0.00003   1.93894
   A52        1.92245   0.00000   0.00000   0.00000  -0.00001   1.92244
   A53        1.94183   0.00000   0.00001   0.00000   0.00001   1.94184
   A54        1.88580   0.00000  -0.00002   0.00000  -0.00002   1.88578
   A55        1.89094   0.00000   0.00000   0.00001   0.00001   1.89095
   A56        1.88194   0.00000   0.00003   0.00001   0.00004   1.88198
   A57        1.97716  -0.00002   0.00005   0.00000   0.00004   1.97720
   A58        1.90128   0.00001  -0.00002  -0.00001  -0.00003   1.90124
   A59        1.90697   0.00001   0.00001   0.00001   0.00002   1.90699
   A60        1.90475   0.00001  -0.00001   0.00000  -0.00001   1.90474
   A61        1.91256   0.00001  -0.00003   0.00000  -0.00003   1.91252
   A62        1.85727   0.00000   0.00001   0.00001   0.00002   1.85728
   A63        2.32272  -0.00001   0.00006   0.00001   0.00006   2.32278
   A64        2.13488   0.00001  -0.00006  -0.00002  -0.00007   2.13481
   A65        1.82545   0.00001   0.00000   0.00001   0.00001   1.82546
   A66        1.92163   0.00000   0.00000   0.00000   0.00000   1.92163
   A67        2.24487   0.00000  -0.00003   0.00000  -0.00004   2.24484
   A68        2.11618   0.00000   0.00004   0.00001   0.00004   2.11622
   A69        1.89987   0.00000   0.00001   0.00000   0.00001   1.89987
   A70        2.18874   0.00001   0.00000   0.00002   0.00002   2.18877
   A71        2.19417  -0.00001  -0.00001  -0.00002  -0.00003   2.19414
   A72        1.92170   0.00000  -0.00001   0.00001   0.00000   1.92170
   A73        2.17786   0.00001  -0.00008   0.00002  -0.00006   2.17780
   A74        2.18284  -0.00001   0.00009  -0.00003   0.00006   2.18290
   A75        1.85611  -0.00001  -0.00001  -0.00001  -0.00002   1.85609
   A76        2.19002   0.00002  -0.00001   0.00003   0.00002   2.19004
   A77        2.21086  -0.00002  -0.00001  -0.00001  -0.00002   2.21084
   A78        1.94129   0.00000   0.00001   0.00001   0.00002   1.94131
   A79        1.94166   0.00000   0.00001  -0.00001  -0.00001   1.94165
   A80        1.92521   0.00000   0.00000   0.00000   0.00000   1.92521
   A81        1.89009   0.00000   0.00000   0.00001   0.00001   1.89009
   A82        1.87762   0.00000   0.00000   0.00000   0.00001   1.87763
   A83        1.88580   0.00000  -0.00002  -0.00001  -0.00003   1.88578
   A84        1.95772  -0.00001   0.00003  -0.00001   0.00002   1.95774
   A85        1.90791   0.00000   0.00000  -0.00002  -0.00003   1.90788
   A86        1.90680   0.00001   0.00002   0.00002   0.00004   1.90684
   A87        1.91306   0.00000   0.00002  -0.00002   0.00000   1.91306
   A88        1.91976   0.00001  -0.00006   0.00003  -0.00003   1.91972
   A89        1.85577   0.00000   0.00000   0.00001   0.00000   1.85577
   A90        2.30104   0.00000  -0.00001  -0.00001  -0.00002   2.30102
   A91        2.15619   0.00000   0.00000   0.00000   0.00000   2.15619
   A92        1.82592   0.00000   0.00001   0.00001   0.00002   1.82593
   A93        1.92207   0.00001   0.00000  -0.00001  -0.00001   1.92206
   A94        2.24644   0.00000  -0.00002   0.00000  -0.00002   2.24641
   A95        2.11463   0.00000   0.00002   0.00002   0.00004   2.11467
   A96        1.89749   0.00000   0.00001   0.00000   0.00001   1.89751
   A97        2.19164   0.00001   0.00000   0.00003   0.00003   2.19166
   A98        2.19396  -0.00001  -0.00001  -0.00003  -0.00004   2.19392
   A99        1.92049   0.00000  -0.00001   0.00000  -0.00001   1.92048
   A100       2.18049   0.00001  -0.00012   0.00001  -0.00011   2.18038
   A101       2.18184  -0.00001   0.00013   0.00000   0.00013   2.18196
   A102       1.85876  -0.00001  -0.00001   0.00001   0.00000   1.85876
   A103       2.22012   0.00004  -0.00001   0.00000  -0.00001   2.22011
   A104       2.19028  -0.00004   0.00002   0.00003   0.00005   2.19033
   A105       1.76062  -0.00004  -0.00005  -0.00032  -0.00037   1.76025
   A106       2.19649   0.00005   0.00007   0.00014   0.00021   2.19670
   A107       2.17433  -0.00001  -0.00061  -0.00048  -0.00109   2.17324
   A108       2.08985   0.00005   0.00047   0.00075   0.00123   2.09108
   A109       2.13003   0.00000   0.00011   0.00000   0.00011   2.13015
   A110       2.11203  -0.00002  -0.00007  -0.00002  -0.00009   2.11194
   A111       2.04099   0.00002  -0.00005   0.00002  -0.00002   2.04097
   A112       2.37777  -0.00002  -0.00016  -0.00010  -0.00025   2.37751
   A113       2.15118   0.00000   0.00005   0.00004   0.00008   2.15126
   A114       2.06755   0.00000  -0.00004  -0.00003  -0.00007   2.06748
   A115       2.06325   0.00000  -0.00001  -0.00001  -0.00003   2.06322
   A116       1.98230   0.00003  -0.00020   0.00011  -0.00009   1.98221
   A117       1.90692  -0.00003   0.00010  -0.00008   0.00002   1.90693
   A118       1.89657   0.00000   0.00003  -0.00001   0.00002   1.89658
   A119       1.82163   0.00001   0.00002   0.00002   0.00004   1.82167
   A120       1.95091  -0.00002   0.00002  -0.00005  -0.00003   1.95088
   A121       1.90298   0.00001   0.00005   0.00001   0.00006   1.90304
   A122       2.09414  -0.00002   0.00005  -0.00008  -0.00002   2.09412
   A123       2.03657   0.00002   0.00005   0.00004   0.00009   2.03665
   A124       2.14995   0.00000  -0.00010   0.00006  -0.00005   2.14991
   A125       2.13644   0.00000   0.00004   0.00005   0.00009   2.13654
   A126       2.06320   0.00001   0.00000   0.00000   0.00000   2.06320
   A127       2.15985  -0.00001  -0.00005   0.00003  -0.00002   2.15984
   A128       2.03748   0.00000   0.00000  -0.00004  -0.00004   2.03744
   A129       1.91319   0.00000  -0.00001  -0.00004  -0.00004   1.91314
   A130       1.89722   0.00001  -0.00003   0.00002  -0.00001   1.89721
   A131       1.89965   0.00003  -0.00001   0.00005   0.00004   1.89970
   A132       1.91277   0.00000  -0.00004   0.00000  -0.00004   1.91273
   A133       1.93265  -0.00002   0.00006  -0.00005   0.00001   1.93266
   A134       1.90795  -0.00002   0.00003   0.00001   0.00004   1.90799
   A135       1.90369  -0.00001   0.00004  -0.00002   0.00001   1.90370
   A136       1.90476   0.00000  -0.00002   0.00002   0.00000   1.90476
   A137       1.97586   0.00001  -0.00003   0.00002  -0.00001   1.97585
   A138       1.87721   0.00000  -0.00001   0.00002   0.00000   1.87722
   A139       1.89330   0.00000   0.00004  -0.00004   0.00000   1.89331
   A140       1.90650   0.00000  -0.00001   0.00000  -0.00001   1.90649
   A141       1.66621  -0.00001  -0.00012  -0.00001  -0.00013   1.66608
   A142       1.51488  -0.00001  -0.00017   0.00013  -0.00004   1.51484
   A143       1.64495   0.00000   0.00014   0.00004   0.00018   1.64513
   A144       1.63888  -0.00001   0.00037   0.00020   0.00057   1.63945
   A145       1.68675   0.00001   0.00004   0.00021   0.00024   1.68700
   A146       1.59437   0.00001  -0.00009  -0.00001  -0.00010   1.59427
   A147       1.51974  -0.00001  -0.00024  -0.00016  -0.00041   1.51934
   A148       1.48563   0.00001  -0.00005  -0.00013  -0.00018   1.48545
   A149       1.53302   0.00001   0.00023  -0.00003   0.00020   1.53321
   A150       1.63235   0.00000   0.00014  -0.00002   0.00011   1.63247
   A151       1.46584  -0.00002  -0.00017  -0.00019  -0.00036   1.46548
   A152       1.46951   0.00002   0.00005   0.00000   0.00005   1.46956
   A153       3.14591   0.00000   0.00034  -0.00004   0.00030   3.14621
   A154       3.18596  -0.00002  -0.00036  -0.00017  -0.00053   3.18542
   A155       3.30510  -0.00002   0.00025   0.00019   0.00044   3.30554
   A156       3.15983  -0.00001  -0.00003   0.00017   0.00014   3.15997
   A157       3.38209  -0.00001   0.00033   0.00033   0.00067   3.38275
   A158       3.00437   0.00000  -0.00026  -0.00001  -0.00027   3.00409
   A159       3.07206  -0.00002  -0.00022  -0.00019  -0.00041   3.07165
   A160       3.28373   0.00001  -0.00006   0.00021   0.00016   3.28389
    D1        3.11368   0.00000  -0.00006   0.00008   0.00002   3.11370
    D2        1.00789   0.00000  -0.00008   0.00005  -0.00003   1.00787
    D3       -1.01654   0.00000  -0.00008   0.00006  -0.00001  -1.01656
    D4        1.02316   0.00000  -0.00006   0.00009   0.00003   1.02319
    D5       -1.08263   0.00000  -0.00009   0.00006  -0.00002  -1.08265
    D6       -3.10706   0.00000  -0.00008   0.00007  -0.00001  -3.10707
    D7       -1.08625   0.00000  -0.00008   0.00007  -0.00001  -1.08626
    D8        3.09114   0.00000  -0.00010   0.00004  -0.00006   3.09108
    D9        1.06671   0.00000  -0.00010   0.00005  -0.00005   1.06666
   D10       -2.15107   0.00000  -0.00067  -0.00060  -0.00127  -2.15234
   D11        1.00082   0.00000  -0.00054  -0.00064  -0.00118   0.99964
   D12       -0.02903   0.00000  -0.00065  -0.00059  -0.00124  -0.03026
   D13        3.12286   0.00000  -0.00053  -0.00062  -0.00114   3.12171
   D14        1.98661   0.00000  -0.00067  -0.00058  -0.00125   1.98536
   D15       -1.14469   0.00000  -0.00054  -0.00062  -0.00116  -1.14585
   D16       -3.12924   0.00001  -0.00009   0.00011   0.00002  -3.12922
   D17        0.02975   0.00000   0.00009   0.00011   0.00020   0.02995
   D18        0.00343   0.00001  -0.00020   0.00014  -0.00006   0.00336
   D19       -3.12078   0.00000  -0.00002   0.00014   0.00012  -3.12066
   D20        3.13150   0.00000   0.00005   0.00001   0.00007   3.13157
   D21       -0.02517   0.00000   0.00004  -0.00011  -0.00008  -0.02525
   D22       -0.00219   0.00000   0.00015  -0.00001   0.00014  -0.00205
   D23        3.12432   0.00000   0.00014  -0.00014   0.00000   3.12431
   D24       -0.00340  -0.00001   0.00018  -0.00022  -0.00004  -0.00344
   D25        3.09335  -0.00001   0.00018   0.00008   0.00026   3.09361
   D26        3.12217  -0.00001   0.00001  -0.00021  -0.00021   3.12196
   D27       -0.06426  -0.00001   0.00000   0.00009   0.00009  -0.06418
   D28        0.00014  -0.00001  -0.00005  -0.00013  -0.00017  -0.00003
   D29       -3.13715   0.00000   0.00008  -0.00004   0.00004  -3.13711
   D30       -3.12633   0.00000  -0.00003   0.00000  -0.00003  -3.12636
   D31        0.01956   0.00000   0.00010   0.00009   0.00019   0.01975
   D32        0.00196   0.00001  -0.00008   0.00021   0.00013   0.00209
   D33       -3.09448   0.00001  -0.00008  -0.00010  -0.00018  -3.09466
   D34        3.13914   0.00001  -0.00021   0.00012  -0.00009   3.13905
   D35        0.04270   0.00000  -0.00021  -0.00019  -0.00040   0.04230
   D36        2.01300   0.00000   0.00024   0.00026   0.00050   2.01350
   D37       -2.58811   0.00000   0.00027   0.00048   0.00075  -2.58736
   D38        0.41134  -0.00001   0.00032   0.00027   0.00059   0.41193
   D39       -1.05906   0.00001   0.00046   0.00045   0.00091  -1.05815
   D40       -1.18267   0.00000   0.00024   0.00063   0.00086  -1.18180
   D41        0.49941   0.00001   0.00027   0.00085   0.00111   0.50052
   D42       -2.78432  -0.00001   0.00032   0.00063   0.00096  -2.78337
   D43        2.02846   0.00002   0.00046   0.00081   0.00127   2.02973
   D44        1.06019   0.00000   0.00006  -0.00018  -0.00012   1.06007
   D45       -3.09895   0.00000   0.00003  -0.00013  -0.00010  -3.09904
   D46       -1.04543   0.00000   0.00007  -0.00012  -0.00004  -1.04547
   D47       -1.03888   0.00000   0.00007  -0.00017  -0.00010  -1.03898
   D48        1.08517   0.00000   0.00004  -0.00012  -0.00008   1.08509
   D49        3.13869   0.00000   0.00008  -0.00010  -0.00002   3.13867
   D50       -3.12881   0.00000   0.00007  -0.00017  -0.00009  -3.12890
   D51       -1.00476   0.00000   0.00004  -0.00011  -0.00007  -1.00483
   D52        1.04876   0.00000   0.00009  -0.00010  -0.00001   1.04875
   D53       -1.06923   0.00000  -0.00049   0.00034  -0.00015  -1.06938
   D54        1.05419   0.00000  -0.00048   0.00038  -0.00011   1.05408
   D55        3.13129   0.00000  -0.00047   0.00035  -0.00013   3.13116
   D56        3.08342   0.00000  -0.00044   0.00029  -0.00015   3.08327
   D57       -1.07634   0.00000  -0.00043   0.00033  -0.00011  -1.07645
   D58        1.00076   0.00000  -0.00043   0.00030  -0.00013   1.00063
   D59        1.04821   0.00000  -0.00048   0.00029  -0.00019   1.04802
   D60       -3.11155   0.00000  -0.00047   0.00033  -0.00014  -3.11170
   D61       -1.03445   0.00000  -0.00047   0.00030  -0.00017  -1.03462
   D62       -0.87714   0.00000   0.00015   0.00082   0.00097  -0.87617
   D63        2.22197   0.00000   0.00004   0.00072   0.00077   2.22273
   D64       -3.02208   0.00000   0.00014   0.00076   0.00091  -3.02117
   D65        0.07703  -0.00001   0.00003   0.00067   0.00070   0.07773
   D66        1.21336   0.00000   0.00018   0.00083   0.00101   1.21436
   D67       -1.97072  -0.00001   0.00007   0.00073   0.00080  -1.96992
   D68        2.93617   0.00000   0.00024   0.00057   0.00081   2.93698
   D69       -0.16060   0.00000   0.00035   0.00068   0.00102  -0.15957
   D70       -2.95081   0.00000  -0.00026  -0.00062  -0.00088  -2.95168
   D71        0.14730   0.00000  -0.00037  -0.00072  -0.00109   0.14621
   D72        0.03070  -0.00001   0.00010  -0.00029  -0.00019   0.03051
   D73       -0.12408   0.00000   0.00048   0.00044   0.00091  -0.12317
   D74        2.38903   0.00002  -0.00034  -0.00059  -0.00093   2.38810
   D75       -1.04567   0.00000  -0.00006   0.00004  -0.00002  -1.04569
   D76        1.07770   0.00000  -0.00006   0.00002  -0.00003   1.07767
   D77        3.10001   0.00000  -0.00005   0.00003  -0.00002   3.09999
   D78       -3.13459   0.00000  -0.00002   0.00005   0.00003  -3.13456
   D79       -1.01122   0.00000  -0.00002   0.00004   0.00002  -1.01120
   D80        1.01109   0.00000  -0.00002   0.00005   0.00003   1.01111
   D81        1.06266   0.00000  -0.00006   0.00004  -0.00002   1.06264
   D82       -3.09716   0.00000  -0.00006   0.00002  -0.00003  -3.09719
   D83       -1.07485   0.00000  -0.00005   0.00003  -0.00002  -1.07487
   D84       -0.08100   0.00000   0.00070   0.00085   0.00155  -0.07945
   D85        3.03979   0.00000   0.00071   0.00071   0.00142   3.04121
   D86       -2.20242   0.00001   0.00071   0.00087   0.00157  -2.20085
   D87        0.91837   0.00000   0.00071   0.00073   0.00144   0.91981
   D88        2.05340   0.00000   0.00072   0.00086   0.00158   2.05498
   D89       -1.10900   0.00000   0.00073   0.00072   0.00145  -1.10754
   D90        3.11865   0.00000   0.00006  -0.00017  -0.00010   3.11855
   D91        0.01108   0.00000  -0.00002  -0.00010  -0.00012   0.01097
   D92       -0.00477   0.00000   0.00006  -0.00004   0.00001  -0.00476
   D93       -3.11234   0.00000  -0.00003   0.00003   0.00000  -3.11234
   D94       -3.11948   0.00000  -0.00004   0.00017   0.00013  -3.11936
   D95       -0.00698   0.00000   0.00011   0.00011   0.00022  -0.00676
   D96        0.00641   0.00000  -0.00003   0.00006   0.00003   0.00644
   D97        3.11891   0.00000   0.00011   0.00001   0.00012   3.11903
   D98        0.00138   0.00000  -0.00006   0.00001  -0.00005   0.00133
   D99       -2.90895   0.00001   0.00007  -0.00001   0.00006  -2.90888
   D100       3.11188   0.00000   0.00002  -0.00006  -0.00004   3.11184
   D101       0.20156   0.00000   0.00015  -0.00007   0.00008   0.20163
   D102      -0.00590   0.00000   0.00000  -0.00006  -0.00006  -0.00596
   D103       3.09488   0.00000   0.00007  -0.00004   0.00003   3.09491
   D104      -3.11829   0.00000  -0.00015  -0.00001  -0.00016  -3.11845
   D105      -0.01751   0.00000  -0.00008   0.00002  -0.00006  -0.01757
   D106       0.00278   0.00000   0.00003   0.00004   0.00007   0.00285
   D107       2.90950   0.00000  -0.00010   0.00006  -0.00004   2.90946
   D108      -3.09786   0.00000  -0.00003   0.00001  -0.00002  -3.09788
   D109      -0.19113   0.00000  -0.00017   0.00003  -0.00013  -0.19127
   D110      -0.58004   0.00000  -0.00037   0.00025  -0.00013  -0.58016
   D111      -2.10544   0.00001  -0.00019   0.00010  -0.00010  -2.10554
   D112       1.06754   0.00000  -0.00025   0.00028   0.00004   1.06757
   D113       2.69878   0.00000  -0.00011   0.00026   0.00015   2.69893
   D114       2.83934   0.00000  -0.00021   0.00023   0.00001   2.83935
   D115       1.31393   0.00001  -0.00003   0.00008   0.00004   1.31398
   D116      -1.79627   0.00000  -0.00009   0.00027   0.00018  -1.79610
   D117      -0.16503   0.00000   0.00005   0.00024   0.00029  -0.16474
   D118      -1.05885   0.00000  -0.00001  -0.00006  -0.00007  -1.05892
   D119       3.09867   0.00000  -0.00004  -0.00001  -0.00006   3.09861
   D120       1.07455   0.00000  -0.00005  -0.00002  -0.00007   1.07448
   D121       1.04986   0.00000   0.00000  -0.00006  -0.00005   1.04981
   D122      -1.07581   0.00000  -0.00003  -0.00001  -0.00004  -1.07586
   D123      -3.09992   0.00000  -0.00004  -0.00002  -0.00006  -3.09998
   D124      -3.14084   0.00000  -0.00002  -0.00007  -0.00009  -3.14094
   D125       1.01667   0.00000  -0.00006  -0.00003  -0.00008   1.01659
   D126      -1.00744   0.00000  -0.00006  -0.00003  -0.00009  -1.00754
   D127       0.29445   0.00000  -0.00035  -0.00043  -0.00078   0.29367
   D128      -2.83603   0.00001  -0.00052  -0.00021  -0.00074  -2.83677
   D129       2.41717  -0.00001  -0.00032  -0.00048  -0.00080   2.41637
   D130      -0.71331   0.00000  -0.00050  -0.00027  -0.00076  -0.71407
   D131      -1.83157   0.00000  -0.00035  -0.00047  -0.00081  -1.83238
   D132       1.32114   0.00000  -0.00052  -0.00025  -0.00078   1.32036
   D133      -3.12317   0.00000  -0.00024   0.00008  -0.00016  -3.12333
   D134       0.00766   0.00000  -0.00010   0.00014   0.00004   0.00770
   D135       0.00885   0.00000  -0.00009  -0.00010  -0.00019   0.00866
   D136       3.13968  -0.00001   0.00005  -0.00005   0.00001   3.13968
   D137       3.12532   0.00000   0.00021  -0.00010   0.00011   3.12543
   D138      -0.00222   0.00000   0.00017  -0.00008   0.00009  -0.00212
   D139      -0.00771   0.00000   0.00007   0.00006   0.00014  -0.00758
   D140      -3.13525   0.00000   0.00004   0.00008   0.00012  -3.13513
   D141      -0.00675   0.00000   0.00007   0.00010   0.00018  -0.00657
   D142       2.96216  -0.00001   0.00012   0.00029   0.00041   2.96257
   D143      -3.13852   0.00000  -0.00006   0.00005   0.00000  -3.13853
   D144      -0.16962   0.00000  -0.00001   0.00024   0.00023  -0.16939
   D145       0.00387   0.00000  -0.00003   0.00000  -0.00003   0.00384
   D146      -3.10984   0.00000   0.00000  -0.00012  -0.00012  -3.10996
   D147       3.13139   0.00000   0.00000  -0.00002  -0.00002   3.13137
   D148       0.01767   0.00000   0.00004  -0.00014  -0.00010   0.01757
   D149       0.00167   0.00000  -0.00002  -0.00006  -0.00008   0.00159
   D150      -2.97102   0.00000  -0.00007  -0.00024  -0.00031  -2.97132
   D151       3.11537   0.00000  -0.00006   0.00006   0.00000   3.11536
   D152       0.14267   0.00000  -0.00010  -0.00012  -0.00022   0.14245
   D153      -1.46218   0.00001  -0.00016   0.00030   0.00014  -1.46204
   D154       0.19828   0.00000  -0.00030   0.00029   0.00000   0.19828
   D155       1.70754  -0.00001  -0.00055   0.00009  -0.00046   1.70708
   D156      -3.10334   0.00001  -0.00052   0.00010  -0.00042  -3.10375
   D157       1.47565   0.00000  -0.00010   0.00051   0.00041   1.47606
   D158       3.13611  -0.00001  -0.00024   0.00051   0.00027   3.13638
   D159      -1.63782  -0.00001  -0.00050   0.00031  -0.00019  -1.63801
   D160      -0.16551   0.00001  -0.00047   0.00032  -0.00015  -0.16566
   D161       0.09231   0.00000  -0.00045  -0.00010  -0.00055   0.09176
   D162      -2.49797   0.00002   0.00073   0.00118   0.00191  -2.49606
   D163       1.73159  -0.00002  -0.00108  -0.00152  -0.00260   1.72898
   D164       0.06333  -0.00001  -0.00096  -0.00151  -0.00247   0.06085
   D165      -1.45776   0.00000  -0.00071  -0.00135  -0.00206  -1.45982
   D166      -2.91999  -0.00003  -0.00074  -0.00134  -0.00208  -2.92206
   D167      -0.73517   0.00000   0.00013  -0.00008   0.00005  -0.73512
   D168      -2.40343   0.00001   0.00026  -0.00007   0.00018  -2.40325
   D169       2.35866   0.00001   0.00050   0.00009   0.00060   2.35926
   D170       0.89644  -0.00001   0.00048   0.00010   0.00058   0.89702
   D171       0.81575   0.00000  -0.00016  -0.00008  -0.00024   0.81551
   D172      -2.34335   0.00000  -0.00024  -0.00004  -0.00028  -2.34363
   D173       0.10473   0.00000   0.00002   0.00023   0.00025   0.10498
   D174      -3.09055   0.00000  -0.00027   0.00018  -0.00009  -3.09064
   D175      -3.02002   0.00000   0.00009   0.00019   0.00028  -3.01974
   D176       0.06788   0.00000  -0.00020   0.00014  -0.00006   0.06782
   D177      -1.16090   0.00000  -0.00062  -0.00080  -0.00142  -1.16232
   D178       0.88541   0.00000  -0.00063  -0.00078  -0.00141   0.88400
   D179       3.01265   0.00000  -0.00068  -0.00075  -0.00143   3.01122
   D180       1.96404   0.00000  -0.00069  -0.00076  -0.00145   1.96259
   D181      -2.27283   0.00000  -0.00070  -0.00074  -0.00144  -2.27428
   D182      -0.14559   0.00000  -0.00075  -0.00071  -0.00146  -0.14706
   D183       3.08845   0.00000   0.00055   0.00005   0.00061   3.08905
   D184       1.39673  -0.00001   0.00049  -0.00018   0.00031   1.39704
   D185      -1.60344   0.00000   0.00044   0.00003   0.00048  -1.60296
   D186      -0.14464  -0.00002   0.00026  -0.00016   0.00010  -0.14454
   D187      -1.36899  -0.00001  -0.00001  -0.00011  -0.00012  -1.36910
   D188       0.65669   0.00000  -0.00004  -0.00007  -0.00012   0.65657
   D189       2.73115  -0.00001   0.00008  -0.00011  -0.00003   2.73112
   D190       1.82617  -0.00001   0.00028  -0.00005   0.00022   1.82639
   D191      -2.43134   0.00000   0.00024  -0.00002   0.00022  -2.43112
   D192      -0.35688  -0.00001   0.00037  -0.00006   0.00031  -0.35657
   D193       0.74683  -0.00002   0.00013  -0.00027  -0.00014   0.74669
   D194      -2.46869  -0.00002   0.00011   0.00001   0.00012  -2.46857
   D195      -1.32841   0.00000   0.00011  -0.00024  -0.00013  -1.32854
   D196       1.73925  -0.00001   0.00009   0.00004   0.00013   1.73938
   D197       2.90046   0.00000   0.00003  -0.00024  -0.00021   2.90026
   D198      -0.31506  -0.00001   0.00001   0.00004   0.00005  -0.31501
   D199       0.90425   0.00001  -0.00012   0.00032   0.00020   0.90445
   D200      -2.15840   0.00002  -0.00011   0.00002  -0.00008  -2.15849
   D201       0.00377   0.00001  -0.00048  -0.00002  -0.00050   0.00327
   D202      -2.90296   0.00003  -0.00022  -0.00001  -0.00023  -2.90319
   D203       3.06885   0.00000  -0.00049   0.00026  -0.00023   3.06862
   D204       0.16212   0.00002  -0.00024   0.00027   0.00004   0.16216
   D205       2.11961   0.00000   0.00017  -0.00003   0.00014   2.11975
   D206      -2.65145   0.00000   0.00000   0.00009   0.00009  -2.65136
   D207       0.48128   0.00000   0.00008  -0.00004   0.00004   0.48132
   D208      -1.16247   0.00001  -0.00007  -0.00004  -0.00011  -1.16257
   D209      -2.49061  -0.00001  -0.00001  -0.00020  -0.00021  -2.49082
   D210      -0.40023   0.00000  -0.00008  -0.00021  -0.00029  -0.40051
   D211       1.67641   0.00000  -0.00007  -0.00015  -0.00022   1.67619
   D212       0.88267   0.00001   0.00024  -0.00019   0.00005   0.88272
   D213       2.97306   0.00001   0.00017  -0.00020  -0.00003   2.97303
   D214      -1.23349   0.00001   0.00017  -0.00014   0.00003  -1.23346
         Item               Value     Threshold  Converged?
 Maximum Force            0.000075     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.005435     0.001800     NO 
 RMS     Displacement     0.001327     0.001200     NO 
 Predicted change in Energy=-3.563775D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.821139   -2.723893   -3.549462
      2          6           0       -3.154823   -1.325461   -3.620079
      3          6           0       -1.923450   -1.189938   -2.766714
      4          6           0       -1.587783   -0.306268   -1.751700
      5          7           0       -0.805186   -2.028975   -2.898893
      6          6           0        0.145956   -1.637100   -1.988461
      7          7           0       -0.293765   -0.590565   -1.273520
      8          6           0       -5.097883   -1.104561   -0.168542
      9          6           0       -5.826841   -0.072120    0.719557
     10          6           0       -5.272358    1.364477    0.552400
     11          6           0       -3.800362    1.434410    0.952786
     12          8           0       -3.413325    0.954579    2.071193
     13          8           0       -2.953345    1.965453    0.068780
     14          6           0       -1.996391   -4.246312    3.030485
     15          6           0       -0.676212   -3.877694    3.739206
     16          6           0        0.078354   -2.768867    3.053429
     17          6           0       -0.130771   -2.068488    1.874833
     18          7           0        1.242879   -2.202520    3.600002
     19          6           0        1.683842   -1.203326    2.766790
     20          7           0        0.871945   -1.096437    1.705652
     21          6           0        4.979732   -3.702629   -1.378132
     22          6           0        5.309042   -2.345375   -2.035783
     23          6           0        4.299570   -1.285280   -1.686505
     24          6           0        3.343268   -1.212388   -0.683819
     25          7           0        4.150296   -0.089258   -2.406072
     26          6           0        3.131517    0.643598   -1.838860
     27          7           0        2.621623   -0.014504   -0.791331
     28          1           0       -4.724793   -2.744844   -4.169796
     29          1           0       -4.107000   -2.969210   -2.520556
     30          1           0       -3.153220   -3.515283   -3.917150
     31          1           0       -3.871685   -0.564351   -3.293832
     32          1           0       -2.912166   -1.093721   -4.668398
     33          1           0       -2.185235    0.490165   -1.331396
     34          1           0       -0.721763   -2.801222   -3.546826
     35          1           0        1.105881   -2.114931   -1.883584
     36          1           0       -4.031211   -1.153191    0.083452
     37          1           0       -5.188740   -0.839917   -1.231655
     38          1           0       -5.525766   -2.107162   -0.033037
     39          1           0       -6.899891   -0.071303    0.480440
     40          1           0       -5.724252   -0.359544    1.773139
     41          1           0       -5.379391    1.712936   -0.481368
     42          1           0       -5.839899    2.046605    1.201248
     43          1           0       -2.673663   -3.385397    2.985281
     44          1           0       -2.504976   -5.050103    3.574266
     45          1           0       -1.814054   -4.596358    2.006689
     46          1           0       -0.898514   -3.576428    4.774032
     47          1           0       -0.037779   -4.772111    3.805905
     48          1           0       -0.932988   -2.173387    1.163780
     49          1           0        1.668995   -2.470708    4.477997
     50          1           0        2.535168   -0.572097    2.961033
     51          1           0        4.973993   -3.622905   -0.284265
     52          1           0        3.999582   -4.073524   -1.701413
     53          1           0        5.732608   -4.450248   -1.651515
     54          1           0        5.349981   -2.470686   -3.127964
     55          1           0        6.314190   -2.025188   -1.723287
     56          1           0        3.121346   -1.929477    0.089017
     57          1           0        4.693391    0.182430   -3.215897
     58          1           0        2.778800    1.594972   -2.203016
     59          8           0       -0.832962    1.280870    1.129308
     60          1           0       -1.275400    0.932926    1.935896
     61          1           0       -1.683202    1.668866    0.581533
     62          6           0        2.767978    2.718686    1.615192
     63          8           0        2.162430    1.604576    1.624298
     64          7           0        2.140579    3.881451    1.271292
     65          6           0        0.698810    3.971381    1.009299
     66          6           0        0.294364    3.460559   -0.380904
     67          8           0        0.808856    2.385276   -0.840613
     68          7           0       -0.670939    4.147929   -1.020716
     69          1           0        0.162163    3.315340    1.707551
     70          1           0        0.377043    5.004961    1.171608
     71          1           0        2.687270    4.733677    1.239057
     72          1           0       -1.071414    4.957078   -0.557109
     73          6           0       -1.382003    3.646231   -2.213495
     74          1           0       -1.571153    4.474309   -2.903892
     75          1           0       -0.757932    2.896433   -2.703448
     76          1           0       -2.323509    3.183048   -1.895752
     77          6           0        4.228466    2.817296    2.011800
     78          1           0        4.326984    2.580977    3.078017
     79          1           0        4.802902    2.071241    1.453830
     80          1           0        4.657427    3.808720    1.835110
     81         12           0        0.816777    0.529259    0.279812
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974029      0.0737669      0.0668263
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.5610722291 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32550 LenP2D=  116690.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000152   -0.000058    0.000244 Ang=   0.03 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347617     A.U. after    8 cycles
            NFock=  8  Conv=0.39D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32550 LenP2D=  116690.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000003096   -0.000015302   -0.000002135
      3        6           0.000010443    0.000004948    0.000017670
      4        6          -0.000015536    0.000014969    0.000009001
      5        7           0.000017927   -0.000000504   -0.000010497
      6        6          -0.000023990    0.000006066    0.000020057
      7        7          -0.000013991    0.000005915    0.000010987
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000017151    0.000006348    0.000013935
     10        6           0.000015126   -0.000026769    0.000006592
     11        6          -0.000012965    0.000016142    0.000001461
     12        8           0.000014090    0.000029853   -0.000062510
     13        8          -0.000016685   -0.000025987    0.000043750
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000095   -0.000001114   -0.000002854
     16        6          -0.000021404    0.000000073    0.000036658
     17        6          -0.000000800    0.000037146   -0.000035571
     18        7           0.000028307   -0.000027588    0.000016846
     19        6          -0.000002637    0.000030569   -0.000054387
     20        7          -0.000032316   -0.000010933    0.000038459
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000005305   -0.000004767    0.000008580
     23        6          -0.000016375    0.000038658   -0.000058788
     24        6           0.000051378   -0.000014601    0.000035816
     25        7          -0.000027043   -0.000051239   -0.000001786
     26        6           0.000032235    0.000011165    0.000058385
     27        7          -0.000054416    0.000021507   -0.000044863
     28        1          -0.000000018    0.000000565   -0.000000692
     29        1          -0.000000962    0.000000492    0.000000780
     30        1           0.000001331   -0.000000347   -0.000000067
     31        1           0.000002861   -0.000000833   -0.000006401
     32        1          -0.000003744    0.000002022    0.000002622
     33        1           0.000004641    0.000003693   -0.000011258
     34        1           0.000003890    0.000008027   -0.000006225
     35        1          -0.000006405   -0.000000296   -0.000009293
     36        1           0.000002739    0.000000593    0.000006433
     37        1           0.000004300   -0.000000918    0.000001487
     38        1          -0.000000225    0.000001599   -0.000000946
     39        1           0.000000443   -0.000002340   -0.000001527
     40        1          -0.000008124    0.000005152   -0.000006039
     41        1           0.000002082   -0.000002706   -0.000003624
     42        1          -0.000004122    0.000008671   -0.000005954
     43        1           0.000000058   -0.000000920    0.000000208
     44        1          -0.000000059    0.000000914    0.000000704
     45        1          -0.000001162    0.000000426   -0.000000453
     46        1          -0.000000687   -0.000002357   -0.000000455
     47        1          -0.000000426    0.000000228   -0.000002762
     48        1           0.000009345   -0.000004118   -0.000000596
     49        1           0.000003606   -0.000005834   -0.000001057
     50        1          -0.000005014   -0.000003252    0.000018853
     51        1          -0.000001535    0.000002081    0.000000222
     52        1          -0.000002352   -0.000001685    0.000000796
     53        1          -0.000000222   -0.000000861   -0.000001246
     54        1          -0.000002227   -0.000001487    0.000001718
     55        1          -0.000002437    0.000004036    0.000002207
     56        1          -0.000001132   -0.000006724    0.000003387
     57        1          -0.000002376   -0.000003783    0.000002568
     58        1          -0.000007631    0.000006009   -0.000024080
     59        8           0.000092742    0.000052116   -0.000007663
     60        1          -0.000125199   -0.000055663    0.000060399
     61        1           0.000034737   -0.000000337   -0.000045499
     62        6           0.000020367    0.000007192    0.000007030
     63        8          -0.000003229   -0.000015869   -0.000051621
     64        7           0.000009871    0.000000525   -0.000043501
     65        6          -0.000021872    0.000021741    0.000012153
     66        6           0.000010242   -0.000018712    0.000052820
     67        8          -0.000018117   -0.000014978   -0.000007747
     68        7           0.000003710   -0.000003629    0.000012678
     69        1           0.000012191    0.000002315   -0.000003559
     70        1           0.000001616   -0.000002112    0.000000410
     71        1           0.000001666    0.000001205    0.000017360
     72        1          -0.000003386   -0.000006995   -0.000007855
     73        6           0.000001086    0.000011529   -0.000016244
     74        1          -0.000011351   -0.000001033   -0.000003440
     75        1          -0.000014041    0.000010362   -0.000007487
     76        1           0.000000452   -0.000001983    0.000021522
     77        6          -0.000000610    0.000014081    0.000012368
     78        1          -0.000004385   -0.000005241   -0.000006113
     79        1          -0.000003700   -0.000001450    0.000002138
     80        1           0.000006778   -0.000002591   -0.000007995
     81       12           0.000078046   -0.000031364    0.000014573
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000125199 RMS     0.000021106

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000080706 RMS     0.000011606
 Search for a local minimum.
 Step number  19 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19
 DE= -5.02D-07 DEPred=-3.56D-07 R= 1.41D+00
 Trust test= 1.41D+00 RLast= 1.12D-02 DXMaxT set to 4.41D-01
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00124   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00296   0.00336   0.00388   0.00418   0.00514
     Eigenvalues ---    0.00547   0.00647   0.00697   0.00758   0.00911
     Eigenvalues ---    0.00957   0.01017   0.01165   0.01282   0.01315
     Eigenvalues ---    0.01352   0.01371   0.01394   0.01455   0.01486
     Eigenvalues ---    0.01553   0.01682   0.01798   0.01832   0.01835
     Eigenvalues ---    0.01880   0.01891   0.01922   0.02020   0.02056
     Eigenvalues ---    0.02093   0.02135   0.02224   0.02256   0.02274
     Eigenvalues ---    0.02338   0.02463   0.02602   0.02773   0.02956
     Eigenvalues ---    0.03022   0.03389   0.03588   0.03792   0.03987
     Eigenvalues ---    0.04051   0.04163   0.04291   0.04645   0.04826
     Eigenvalues ---    0.05013   0.05242   0.05345   0.05369   0.05378
     Eigenvalues ---    0.05390   0.05396   0.05440   0.05468   0.05472
     Eigenvalues ---    0.05512   0.05514   0.05531   0.05651   0.05940
     Eigenvalues ---    0.06046   0.06718   0.06898   0.06957   0.07307
     Eigenvalues ---    0.07462   0.07480   0.07702   0.07983   0.08025
     Eigenvalues ---    0.08274   0.08831   0.09152   0.09292   0.09325
     Eigenvalues ---    0.09489   0.09613   0.09738   0.10099   0.10427
     Eigenvalues ---    0.11080   0.11399   0.11884   0.12309   0.12731
     Eigenvalues ---    0.12848   0.12951   0.13038   0.13107   0.14429
     Eigenvalues ---    0.15041   0.15753   0.15844   0.15977   0.15983
     Eigenvalues ---    0.15987   0.15991   0.15994   0.15997   0.15999
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16003   0.16003   0.16005   0.16007   0.16013
     Eigenvalues ---    0.16020   0.16035   0.16049   0.16232   0.16488
     Eigenvalues ---    0.16985   0.17819   0.18944   0.20753   0.21367
     Eigenvalues ---    0.21659   0.21895   0.22057   0.22197   0.22744
     Eigenvalues ---    0.22923   0.23023   0.23215   0.23547   0.23584
     Eigenvalues ---    0.23850   0.24357   0.24530   0.24709   0.24824
     Eigenvalues ---    0.25103   0.25369   0.26519   0.27316   0.27732
     Eigenvalues ---    0.28020   0.28115   0.28217   0.28676   0.29540
     Eigenvalues ---    0.30507   0.30662   0.31350   0.31644   0.31743
     Eigenvalues ---    0.32443   0.33597   0.33629   0.33642   0.33691
     Eigenvalues ---    0.33699   0.33758   0.33765   0.33784   0.33803
     Eigenvalues ---    0.33863   0.33976   0.33982   0.34018   0.34034
     Eigenvalues ---    0.34044   0.34061   0.34081   0.34094   0.34101
     Eigenvalues ---    0.34131   0.34165   0.34174   0.34175   0.34227
     Eigenvalues ---    0.34257   0.34263   0.34279   0.34291   0.34552
     Eigenvalues ---    0.34636   0.35057   0.35883   0.36123   0.36299
     Eigenvalues ---    0.36314   0.36329   0.36363   0.36862   0.39201
     Eigenvalues ---    0.39552   0.40311   0.42442   0.42638   0.42813
     Eigenvalues ---    0.45127   0.45232   0.45273   0.45509   0.45597
     Eigenvalues ---    0.45610   0.45703   0.45871   0.48721   0.48843
     Eigenvalues ---    0.48958   0.49171   0.51570   0.54654   0.54958
     Eigenvalues ---    0.55414   0.55841   0.56695   0.71238   0.71585
     Eigenvalues ---    0.750571000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-1.39136377D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.76125   -0.35104   -0.69186    0.03569    0.24595
 Iteration  1 RMS(Cart)=  0.00185431 RMS(Int)=  0.00000086
 Iteration  2 RMS(Cart)=  0.00000307 RMS(Int)=  0.00000020
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000020
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00000   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00000   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387   0.00001   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00000   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722   0.00001   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478  -0.00001   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00001   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729  -0.00001   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00001   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93034   0.00000  -0.00004   0.00001  -0.00003   2.93032
    R2        2.07168   0.00000   0.00000   0.00000   0.00000   2.07168
    R3        2.07056   0.00000   0.00000   0.00000   0.00000   2.07056
    R4        2.07664   0.00000   0.00001   0.00000   0.00001   2.07665
    R5        2.84269  -0.00001   0.00000   0.00000   0.00000   2.84269
    R6        2.06976   0.00000   0.00001   0.00000   0.00000   2.06976
    R7        2.08004   0.00000   0.00000   0.00000   0.00000   2.08004
    R8        2.62107  -0.00001  -0.00004   0.00003  -0.00001   2.62106
    R9        2.65368   0.00001   0.00000   0.00000  -0.00001   2.65368
   R10        2.66174  -0.00001   0.00003  -0.00002   0.00001   2.66175
   R11        2.04223   0.00000   0.00001   0.00000   0.00001   2.04224
   R12        2.59597  -0.00002  -0.00002  -0.00001  -0.00003   2.59593
   R13        1.91147   0.00000   0.00000   0.00001   0.00000   1.91147
   R14        2.53515   0.00000   0.00003   0.00000   0.00003   2.53517
   R15        2.03598   0.00000   0.00000  -0.00001  -0.00001   2.03597
   R16        4.18315   0.00003   0.00001  -0.00002  -0.00001   4.18314
   R17        2.91902   0.00000  -0.00001  -0.00001  -0.00002   2.91900
   R18        2.07324   0.00000   0.00001  -0.00001   0.00000   2.07324
   R19        2.07741   0.00000   0.00001   0.00000   0.00001   2.07742
   R20        2.07582   0.00000   0.00000   0.00000   0.00000   2.07583
   R21        2.92706   0.00001   0.00000   0.00000   0.00000   2.92707
   R22        2.07751   0.00000  -0.00001   0.00000  -0.00001   2.07750
   R23        2.07283   0.00001   0.00000   0.00001   0.00001   2.07283
   R24        2.88576  -0.00002  -0.00002  -0.00001  -0.00003   2.88573
   R25        2.07143   0.00000   0.00000   0.00000   0.00000   2.07143
   R26        2.07733   0.00000   0.00000   0.00000   0.00000   2.07733
   R27        2.41329   0.00003   0.00010   0.00009   0.00019   2.41347
   R28        2.52185   0.00004  -0.00006  -0.00006  -0.00013   2.52173
   R29        4.04838  -0.00003  -0.00407  -0.00262  -0.00668   4.04170
   R30        2.64841   0.00003   0.00158   0.00099   0.00257   2.65098
   R31        2.91596   0.00000  -0.00002   0.00001  -0.00002   2.91595
   R32        2.07174   0.00000   0.00000   0.00000   0.00000   2.07175
   R33        2.07047   0.00000   0.00000   0.00000   0.00000   2.07046
   R34        2.07348   0.00000   0.00000   0.00000   0.00000   2.07348
   R35        2.84663  -0.00001  -0.00003   0.00002  -0.00002   2.84662
   R36        2.07960   0.00000   0.00000   0.00000   0.00000   2.07960
   R37        2.08044   0.00000   0.00000   0.00000   0.00000   2.08044
   R38        2.62077  -0.00003  -0.00003  -0.00001  -0.00004   2.62073
   R39        2.65613   0.00003  -0.00003   0.00002  -0.00001   2.65612
   R40        2.65837   0.00000   0.00003   0.00001   0.00004   2.65841
   R41        2.03543  -0.00001   0.00000  -0.00001  -0.00001   2.03542
   R42        2.59594  -0.00004  -0.00002  -0.00001  -0.00003   2.59591
   R43        1.91262   0.00000   0.00000   0.00000   0.00000   1.91262
   R44        2.53295   0.00001   0.00004  -0.00001   0.00003   2.53298
   R45        2.03612  -0.00001  -0.00002   0.00000  -0.00002   2.03610
   R46        4.08764  -0.00001  -0.00040   0.00017  -0.00023   4.08741
   R47        2.91722   0.00000  -0.00002   0.00000  -0.00002   2.91719
   R48        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
   R49        2.07248   0.00000   0.00000   0.00000   0.00000   2.07248
   R50        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R51        2.84392  -0.00001  -0.00001   0.00000  -0.00001   2.84391
   R52        2.07890   0.00000   0.00001   0.00000   0.00001   2.07891
   R53        2.07912   0.00000   0.00000   0.00000   0.00000   2.07913
   R54        2.62203  -0.00004  -0.00003   0.00000  -0.00003   2.62200
   R55        2.65271   0.00004  -0.00003   0.00002  -0.00001   2.65270
   R56        2.65051  -0.00001   0.00003  -0.00001   0.00001   2.65052
   R57        2.03595  -0.00001   0.00001  -0.00001   0.00000   2.03595
   R58        2.60256  -0.00004  -0.00002  -0.00001  -0.00003   2.60253
   R59        1.91281   0.00000   0.00000   0.00000   0.00000   1.91281
   R60        2.52857   0.00001   0.00004  -0.00001   0.00003   2.52859
   R61        2.03717  -0.00001  -0.00001  -0.00001  -0.00001   2.03715
   R62        4.09704  -0.00004  -0.00105   0.00006  -0.00099   4.09605
   R63        1.85867   0.00000   0.00016   0.00008   0.00024   1.85891
   R64        2.04711  -0.00002  -0.00060  -0.00038  -0.00098   2.04613
   R65        3.78333   0.00000   0.00004   0.00015   0.00019   3.78351
   R66        2.39631   0.00000   0.00006  -0.00001   0.00005   2.39636
   R67        2.57996   0.00001  -0.00008   0.00003  -0.00005   2.57990
   R68        2.86594   0.00000   0.00005  -0.00002   0.00003   2.86597
   R69        4.12927   0.00003   0.00035   0.00051   0.00085   4.13012
   R70        2.77438   0.00002   0.00004  -0.00003   0.00001   2.77439
   R71        1.91432   0.00000   0.00000   0.00001   0.00000   1.91432
   R72        2.90132   0.00002  -0.00003   0.00002   0.00000   2.90131
   R73        2.07520   0.00000   0.00000   0.00000  -0.00001   2.07520
   R74        2.06851   0.00000  -0.00002   0.00001  -0.00001   2.06850
   R75        2.41432  -0.00002   0.00004  -0.00001   0.00003   2.41435
   R76        2.54493   0.00001   0.00003  -0.00004  -0.00001   2.54492
   R77        4.09692   0.00000  -0.00024  -0.00016  -0.00040   4.09652
   R78        1.91789   0.00001   0.00001   0.00001   0.00002   1.91791
   R79        2.79017   0.00001   0.00005  -0.00002   0.00002   2.79019
   R80        2.06849   0.00000   0.00000   0.00001   0.00001   2.06849
   R81        2.06293   0.00000  -0.00001   0.00001   0.00000   2.06293
   R82        2.07176  -0.00001   0.00000  -0.00002  -0.00001   2.07174
   R83        2.07214   0.00000   0.00001   0.00001   0.00002   2.07215
   R84        2.06828   0.00000  -0.00001  -0.00001  -0.00002   2.06826
   R85        2.06849   0.00000   0.00001   0.00001   0.00001   2.06851
    A1        1.92374   0.00000   0.00001   0.00000   0.00001   1.92375
    A2        1.93562   0.00000   0.00001   0.00001   0.00002   1.93563
    A3        1.95309   0.00000   0.00002   0.00000   0.00002   1.95311
    A4        1.88812   0.00000  -0.00001  -0.00001  -0.00001   1.88811
    A5        1.87330   0.00000  -0.00003  -0.00002  -0.00005   1.87325
    A6        1.88760   0.00000   0.00001   0.00000   0.00001   1.88761
    A7        1.99013   0.00000  -0.00003   0.00002  -0.00001   1.99012
    A8        1.90909   0.00000   0.00002   0.00001   0.00003   1.90912
    A9        1.90495   0.00000   0.00000  -0.00001  -0.00001   1.90494
   A10        1.87988  -0.00001   0.00001  -0.00002  -0.00001   1.87986
   A11        1.91863   0.00001   0.00001  -0.00001   0.00000   1.91863
   A12        1.85634   0.00000  -0.00001   0.00001   0.00000   1.85634
   A13        2.30587  -0.00003  -0.00001  -0.00002  -0.00003   2.30584
   A14        2.14675   0.00003   0.00003  -0.00001   0.00002   2.14677
   A15        1.83053   0.00000  -0.00002   0.00003   0.00001   1.83054
   A16        1.92003   0.00000   0.00003  -0.00001   0.00001   1.92004
   A17        2.23997   0.00001  -0.00007   0.00005  -0.00002   2.23995
   A18        2.12305  -0.00001   0.00004  -0.00004   0.00000   2.12305
   A19        1.89499  -0.00001   0.00003  -0.00005  -0.00002   1.89497
   A20        2.19215   0.00001  -0.00001   0.00002   0.00001   2.19216
   A21        2.19594   0.00000  -0.00002   0.00003   0.00000   2.19594
   A22        1.92707   0.00001  -0.00001   0.00005   0.00004   1.92711
   A23        2.15903   0.00000  -0.00001  -0.00001  -0.00002   2.15901
   A24        2.19708  -0.00001   0.00002  -0.00004  -0.00002   2.19706
   A25        1.85215  -0.00001  -0.00002  -0.00002  -0.00004   1.85211
   A26        2.21057   0.00000   0.00014   0.00010   0.00023   2.21080
   A27        2.21950   0.00001  -0.00011  -0.00008  -0.00019   2.21932
   A28        1.93520   0.00001   0.00003  -0.00001   0.00002   1.93522
   A29        1.93489   0.00000  -0.00002   0.00001  -0.00001   1.93487
   A30        1.93403   0.00000   0.00002   0.00000   0.00002   1.93405
   A31        1.88931  -0.00001  -0.00004   0.00000  -0.00004   1.88927
   A32        1.88591   0.00000   0.00001   0.00000   0.00001   1.88592
   A33        1.88265   0.00000   0.00000   0.00000   0.00000   1.88265
   A34        1.97026   0.00001   0.00000   0.00000   0.00001   1.97027
   A35        1.91353   0.00000  -0.00001  -0.00001  -0.00002   1.91351
   A36        1.91024   0.00000   0.00003   0.00000   0.00003   1.91027
   A37        1.90207  -0.00001   0.00001  -0.00002  -0.00001   1.90206
   A38        1.88936   0.00000  -0.00005   0.00004  -0.00001   1.88936
   A39        1.87591   0.00000   0.00001  -0.00001   0.00000   1.87590
   A40        1.93825  -0.00001   0.00007   0.00003   0.00011   1.93836
   A41        1.94084   0.00000   0.00001   0.00002   0.00003   1.94087
   A42        1.90393   0.00000  -0.00003   0.00000  -0.00002   1.90390
   A43        1.90375   0.00000  -0.00001  -0.00003  -0.00004   1.90371
   A44        1.89071   0.00001  -0.00005  -0.00001  -0.00006   1.89066
   A45        1.88492   0.00000  -0.00001  -0.00002  -0.00003   1.88490
   A46        2.09966   0.00001  -0.00005  -0.00008  -0.00013   2.09953
   A47        2.04469  -0.00003   0.00011   0.00002   0.00012   2.04481
   A48        2.13801   0.00002  -0.00005   0.00007   0.00001   2.13803
   A49        1.82445  -0.00005   0.00065   0.00018   0.00083   1.82527
   A50        1.82209   0.00000  -0.00053  -0.00008  -0.00061   1.82148
   A51        1.93894   0.00000  -0.00003  -0.00001  -0.00004   1.93890
   A52        1.92244   0.00000  -0.00001   0.00001   0.00001   1.92244
   A53        1.94184   0.00000   0.00001   0.00000   0.00001   1.94185
   A54        1.88578   0.00000  -0.00002  -0.00001  -0.00003   1.88576
   A55        1.89095   0.00000   0.00001   0.00000   0.00001   1.89096
   A56        1.88198   0.00000   0.00003   0.00000   0.00003   1.88201
   A57        1.97720  -0.00002  -0.00003   0.00001  -0.00002   1.97718
   A58        1.90124   0.00001  -0.00002  -0.00001  -0.00003   1.90121
   A59        1.90699   0.00001   0.00004   0.00000   0.00004   1.90703
   A60        1.90474   0.00000  -0.00001  -0.00001  -0.00002   1.90472
   A61        1.91252   0.00001  -0.00001   0.00002   0.00001   1.91254
   A62        1.85728   0.00000   0.00003  -0.00001   0.00002   1.85730
   A63        2.32278  -0.00001   0.00000   0.00001   0.00001   2.32279
   A64        2.13481   0.00001  -0.00003   0.00002  -0.00001   2.13480
   A65        1.82546   0.00000   0.00002  -0.00003  -0.00001   1.82545
   A66        1.92163   0.00000   0.00000   0.00003   0.00003   1.92166
   A67        2.24484   0.00001  -0.00003   0.00000  -0.00003   2.24481
   A68        2.11622  -0.00001   0.00002  -0.00002   0.00000   2.11622
   A69        1.89987   0.00000   0.00000   0.00001   0.00001   1.89989
   A70        2.18877   0.00001   0.00005  -0.00001   0.00004   2.18880
   A71        2.19414   0.00000  -0.00004   0.00000  -0.00005   2.19410
   A72        1.92170   0.00001   0.00001   0.00000   0.00001   1.92172
   A73        2.17780   0.00002  -0.00003   0.00005   0.00001   2.17781
   A74        2.18290  -0.00002   0.00003  -0.00005  -0.00002   2.18288
   A75        1.85609  -0.00001  -0.00003  -0.00001  -0.00004   1.85605
   A76        2.19004   0.00003   0.00002   0.00006   0.00008   2.19012
   A77        2.21084  -0.00002  -0.00004  -0.00004  -0.00008   2.21076
   A78        1.94131   0.00000   0.00003   0.00000   0.00003   1.94134
   A79        1.94165   0.00000  -0.00002  -0.00001  -0.00003   1.94162
   A80        1.92521   0.00000   0.00000   0.00000   0.00000   1.92521
   A81        1.89009   0.00000   0.00000   0.00000   0.00000   1.89009
   A82        1.87763   0.00000   0.00001   0.00000   0.00000   1.87764
   A83        1.88578   0.00000  -0.00002   0.00000  -0.00002   1.88576
   A84        1.95774  -0.00002   0.00001  -0.00002  -0.00002   1.95772
   A85        1.90788   0.00001  -0.00003   0.00000  -0.00003   1.90785
   A86        1.90684   0.00001   0.00005  -0.00001   0.00005   1.90688
   A87        1.91306   0.00000  -0.00001  -0.00001  -0.00002   1.91304
   A88        1.91972   0.00001  -0.00003   0.00004   0.00002   1.91974
   A89        1.85577   0.00000   0.00001   0.00000   0.00001   1.85578
   A90        2.30102   0.00000   0.00000   0.00000   0.00000   2.30102
   A91        2.15619   0.00001  -0.00001   0.00001   0.00000   2.15619
   A92        1.82593   0.00000   0.00000  -0.00001   0.00000   1.82593
   A93        1.92206   0.00001   0.00001   0.00001   0.00002   1.92208
   A94        2.24641   0.00000  -0.00003   0.00001  -0.00002   2.24639
   A95        2.11467  -0.00001   0.00002  -0.00002   0.00000   2.11467
   A96        1.89751  -0.00001   0.00002  -0.00002   0.00000   1.89751
   A97        2.19166   0.00001   0.00004   0.00000   0.00004   2.19170
   A98        2.19392   0.00000  -0.00006   0.00001  -0.00004   2.19388
   A99        1.92048   0.00000  -0.00001   0.00003   0.00002   1.92050
   A100       2.18038   0.00002  -0.00006   0.00003  -0.00003   2.18035
   A101       2.18196  -0.00003   0.00007  -0.00006   0.00001   2.18198
   A102       1.85876   0.00000  -0.00002  -0.00002  -0.00004   1.85872
   A103       2.22011   0.00004   0.00010   0.00006   0.00016   2.22027
   A104       2.19033  -0.00004  -0.00007  -0.00001  -0.00008   2.19025
   A105       1.76025  -0.00005  -0.00032  -0.00026  -0.00058   1.75966
   A106       2.19670   0.00003   0.00018   0.00012   0.00030   2.19700
   A107       2.17324   0.00002  -0.00084  -0.00019  -0.00103   2.17221
   A108       2.09108   0.00008   0.00100   0.00095   0.00195   2.09303
   A109       2.13015   0.00000   0.00007   0.00001   0.00007   2.13022
   A110       2.11194  -0.00002  -0.00011   0.00002  -0.00009   2.11185
   A111       2.04097   0.00002   0.00004  -0.00003   0.00001   2.04099
   A112       2.37751  -0.00001  -0.00028  -0.00023  -0.00051   2.37701
   A113       2.15126   0.00000   0.00009  -0.00002   0.00006   2.15132
   A114       2.06748   0.00000  -0.00007   0.00003  -0.00004   2.06744
   A115       2.06322   0.00000  -0.00002   0.00000  -0.00003   2.06319
   A116       1.98221   0.00004  -0.00006   0.00004  -0.00001   1.98219
   A117       1.90693  -0.00003  -0.00002  -0.00005  -0.00007   1.90687
   A118       1.89658   0.00000   0.00001  -0.00001  -0.00001   1.89658
   A119       1.82167   0.00000   0.00005   0.00001   0.00006   1.82173
   A120       1.95088  -0.00002  -0.00004   0.00001  -0.00003   1.95085
   A121       1.90304   0.00001   0.00007   0.00000   0.00006   1.90310
   A122       2.09412  -0.00002  -0.00008   0.00002  -0.00006   2.09405
   A123       2.03665   0.00002   0.00012  -0.00003   0.00009   2.03674
   A124       2.14991   0.00001  -0.00003  -0.00001  -0.00005   2.14986
   A125       2.13654   0.00001   0.00001   0.00017   0.00017   2.13671
   A126       2.06320   0.00000  -0.00002   0.00000  -0.00002   2.06318
   A127       2.15984   0.00000  -0.00001  -0.00001  -0.00003   2.15981
   A128       2.03744   0.00000  -0.00005   0.00002  -0.00003   2.03741
   A129       1.91314   0.00000  -0.00004   0.00000  -0.00003   1.91311
   A130       1.89721   0.00001   0.00000  -0.00001  -0.00001   1.89720
   A131       1.89970   0.00002   0.00010  -0.00005   0.00005   1.89975
   A132       1.91273   0.00001  -0.00003   0.00005   0.00002   1.91275
   A133       1.93266  -0.00002  -0.00003   0.00003   0.00000   1.93266
   A134       1.90799  -0.00002   0.00000  -0.00002  -0.00003   1.90796
   A135       1.90370  -0.00001  -0.00002  -0.00001  -0.00003   1.90368
   A136       1.90476   0.00000   0.00001  -0.00003  -0.00002   1.90474
   A137       1.97585   0.00001   0.00003   0.00000   0.00003   1.97588
   A138       1.87722   0.00001   0.00000   0.00003   0.00004   1.87725
   A139       1.89331  -0.00001  -0.00001  -0.00002  -0.00003   1.89327
   A140       1.90649   0.00000  -0.00001   0.00002   0.00001   1.90650
   A141       1.66608  -0.00001  -0.00015  -0.00015  -0.00031   1.66578
   A142       1.51484   0.00000  -0.00007   0.00006  -0.00001   1.51483
   A143       1.64513   0.00000   0.00018   0.00006   0.00024   1.64536
   A144       1.63945  -0.00001   0.00040   0.00017   0.00057   1.64002
   A145       1.68700   0.00001   0.00028   0.00006   0.00034   1.68734
   A146       1.59427   0.00000  -0.00009  -0.00004  -0.00013   1.59414
   A147       1.51934   0.00000  -0.00031  -0.00008  -0.00040   1.51894
   A148       1.48545   0.00001  -0.00003  -0.00007  -0.00009   1.48535
   A149       1.53321   0.00000   0.00012  -0.00005   0.00008   1.53329
   A150       1.63247   0.00000  -0.00002  -0.00002  -0.00004   1.63243
   A151       1.46548   0.00000  -0.00033   0.00001  -0.00032   1.46516
   A152       1.46956   0.00002   0.00013   0.00007   0.00020   1.46977
   A153       3.14621   0.00000   0.00042  -0.00010   0.00032   3.14653
   A154       3.18542  -0.00001  -0.00047  -0.00024  -0.00070   3.18472
   A155       3.30554  -0.00002   0.00025   0.00002   0.00027   3.30580
   A156       3.15997  -0.00001   0.00011   0.00012   0.00023   3.16020
   A157       3.38275   0.00000   0.00048   0.00083   0.00131   3.38407
   A158       3.00409   0.00001  -0.00014  -0.00004  -0.00018   3.00392
   A159       3.07165  -0.00001  -0.00038  -0.00002  -0.00040   3.07125
   A160       3.28389   0.00001   0.00019   0.00003   0.00023   3.28411
    D1        3.11370   0.00000   0.00000   0.00001   0.00001   3.11372
    D2        1.00787   0.00000  -0.00001   0.00002   0.00001   1.00788
    D3       -1.01656   0.00000  -0.00001   0.00002   0.00000  -1.01655
    D4        1.02319   0.00000   0.00000   0.00001   0.00001   1.02320
    D5       -1.08265   0.00000  -0.00001   0.00002   0.00001  -1.08264
    D6       -3.10707   0.00000  -0.00002   0.00002   0.00000  -3.10707
    D7       -1.08626   0.00000  -0.00003   0.00000  -0.00003  -1.08629
    D8        3.09108   0.00000  -0.00004   0.00001  -0.00003   3.09105
    D9        1.06666   0.00000  -0.00004   0.00000  -0.00004   1.06662
   D10       -2.15234   0.00000  -0.00094  -0.00064  -0.00158  -2.15392
   D11        0.99964   0.00000  -0.00104  -0.00049  -0.00153   0.99811
   D12       -0.03026   0.00000  -0.00093  -0.00063  -0.00156  -0.03182
   D13        3.12171   0.00000  -0.00103  -0.00048  -0.00151   3.12020
   D14        1.98536   0.00000  -0.00092  -0.00064  -0.00156   1.98379
   D15       -1.14585   0.00000  -0.00102  -0.00049  -0.00151  -1.14737
   D16       -3.12922   0.00000   0.00000   0.00003   0.00003  -3.12919
   D17        0.02995   0.00000   0.00019   0.00016   0.00034   0.03029
   D18        0.00336   0.00001   0.00008  -0.00010  -0.00001   0.00335
   D19       -3.12066   0.00000   0.00027   0.00003   0.00030  -3.12035
   D20        3.13157   0.00000   0.00001  -0.00002  -0.00001   3.13156
   D21       -0.02525   0.00000  -0.00005  -0.00015  -0.00019  -0.02544
   D22       -0.00205  -0.00001  -0.00006   0.00009   0.00003  -0.00203
   D23        3.12431  -0.00001  -0.00012  -0.00004  -0.00016   3.12416
   D24       -0.00344  -0.00001  -0.00007   0.00007   0.00000  -0.00344
   D25        3.09361  -0.00001  -0.00002   0.00008   0.00006   3.09367
   D26        3.12196   0.00000  -0.00025  -0.00005  -0.00029   3.12167
   D27       -0.06418   0.00000  -0.00019  -0.00004  -0.00023  -0.06441
   D28       -0.00003   0.00000   0.00002  -0.00005  -0.00003  -0.00006
   D29       -3.13711   0.00000   0.00014  -0.00007   0.00006  -3.13705
   D30       -3.12636   0.00000   0.00008   0.00008   0.00015  -3.12621
   D31        0.01975   0.00000   0.00019   0.00005   0.00024   0.01999
   D32        0.00209   0.00000   0.00003  -0.00001   0.00002   0.00211
   D33       -3.09466   0.00000  -0.00003  -0.00002  -0.00006  -3.09472
   D34        3.13905   0.00001  -0.00009   0.00001  -0.00007   3.13897
   D35        0.04230   0.00001  -0.00015   0.00000  -0.00015   0.04215
   D36        2.01350   0.00000   0.00065   0.00040   0.00105   2.01455
   D37       -2.58736   0.00001   0.00093   0.00047   0.00140  -2.58596
   D38        0.41193   0.00000   0.00074   0.00044   0.00118   0.41311
   D39       -1.05815   0.00001   0.00103   0.00042   0.00145  -1.05670
   D40       -1.18180   0.00000   0.00072   0.00041   0.00113  -1.18067
   D41        0.50052   0.00001   0.00100   0.00048   0.00148   0.50200
   D42       -2.78337   0.00000   0.00081   0.00045   0.00126  -2.78211
   D43        2.02973   0.00001   0.00110   0.00043   0.00153   2.03126
   D44        1.06007   0.00000  -0.00017   0.00010  -0.00007   1.06000
   D45       -3.09904   0.00000  -0.00016   0.00007  -0.00009  -3.09914
   D46       -1.04547  -0.00001  -0.00014   0.00004  -0.00009  -1.04556
   D47       -1.03898   0.00000  -0.00013   0.00009  -0.00003  -1.03902
   D48        1.08509   0.00000  -0.00011   0.00006  -0.00005   1.08503
   D49        3.13867   0.00000  -0.00009   0.00004  -0.00005   3.13861
   D50       -3.12890   0.00000  -0.00012   0.00009  -0.00003  -3.12893
   D51       -1.00483   0.00000  -0.00011   0.00006  -0.00005  -1.00488
   D52        1.04875   0.00000  -0.00009   0.00004  -0.00005   1.04870
   D53       -1.06938   0.00000  -0.00014   0.00000  -0.00014  -1.06952
   D54        1.05408   0.00000  -0.00009   0.00000  -0.00009   1.05399
   D55        3.13116   0.00000  -0.00011  -0.00001  -0.00012   3.13104
   D56        3.08327   0.00000  -0.00013   0.00002  -0.00011   3.08317
   D57       -1.07645   0.00000  -0.00008   0.00002  -0.00006  -1.07650
   D58        1.00063   0.00000  -0.00010   0.00002  -0.00009   1.00054
   D59        1.04802   0.00000  -0.00012   0.00003  -0.00009   1.04793
   D60       -3.11170   0.00000  -0.00008   0.00003  -0.00005  -3.11174
   D61       -1.03462   0.00000  -0.00009   0.00002  -0.00007  -1.03469
   D62       -0.87617  -0.00001   0.00022   0.00013   0.00036  -0.87581
   D63        2.22273  -0.00001   0.00037   0.00023   0.00060   2.22333
   D64       -3.02117  -0.00001   0.00017   0.00011   0.00027  -3.02090
   D65        0.07773   0.00000   0.00031   0.00020   0.00051   0.07824
   D66        1.21436  -0.00001   0.00021   0.00015   0.00035   1.21472
   D67       -1.96992  -0.00001   0.00035   0.00024   0.00059  -1.96932
   D68        2.93698   0.00000   0.00071   0.00070   0.00141   2.93839
   D69       -0.15957   0.00000   0.00056   0.00060   0.00115  -0.15842
   D70       -2.95168   0.00001  -0.00067  -0.00063  -0.00130  -2.95299
   D71        0.14621   0.00001  -0.00052  -0.00054  -0.00106   0.14515
   D72        0.03051  -0.00002  -0.00005  -0.00071  -0.00077   0.02974
   D73       -0.12317  -0.00001   0.00057  -0.00004   0.00053  -0.12264
   D74        2.38810   0.00000  -0.00080  -0.00084  -0.00164   2.38647
   D75       -1.04569   0.00000  -0.00003   0.00000  -0.00003  -1.04572
   D76        1.07767   0.00000  -0.00008  -0.00002  -0.00009   1.07758
   D77        3.09999   0.00000  -0.00003  -0.00003  -0.00006   3.09993
   D78       -3.13456   0.00000   0.00001   0.00001   0.00002  -3.13454
   D79       -1.01120   0.00000  -0.00003  -0.00001  -0.00004  -1.01124
   D80        1.01111   0.00000   0.00001  -0.00002  -0.00001   1.01110
   D81        1.06264   0.00000  -0.00003   0.00000  -0.00003   1.06260
   D82       -3.09719   0.00000  -0.00007  -0.00002  -0.00009  -3.09728
   D83       -1.07487   0.00000  -0.00003  -0.00003  -0.00006  -1.07494
   D84       -0.07945   0.00000   0.00124   0.00069   0.00193  -0.07751
   D85        3.04121   0.00000   0.00103   0.00055   0.00158   3.04279
   D86       -2.20085   0.00000   0.00129   0.00071   0.00200  -2.19884
   D87        0.91981   0.00000   0.00108   0.00057   0.00165   0.92146
   D88        2.05498   0.00000   0.00127   0.00071   0.00198   2.05696
   D89       -1.10754   0.00000   0.00106   0.00057   0.00163  -1.10592
   D90        3.11855   0.00000  -0.00021  -0.00011  -0.00032   3.11823
   D91        0.01097   0.00000  -0.00014  -0.00010  -0.00025   0.01072
   D92       -0.00476   0.00000  -0.00003   0.00001  -0.00002  -0.00477
   D93       -3.11234   0.00000   0.00004   0.00002   0.00006  -3.11228
   D94       -3.11936   0.00000   0.00018   0.00007   0.00025  -3.11911
   D95       -0.00676   0.00000   0.00026   0.00007   0.00033  -0.00643
   D96        0.00644   0.00000   0.00002  -0.00003  -0.00001   0.00642
   D97        3.11903   0.00000   0.00010  -0.00003   0.00007   3.11910
   D98        0.00133   0.00000   0.00002   0.00001   0.00004   0.00137
   D99       -2.90888   0.00001   0.00025  -0.00003   0.00023  -2.90865
   D100       3.11184   0.00000  -0.00004   0.00001  -0.00003   3.11181
   D101       0.20163   0.00000   0.00019  -0.00003   0.00016   0.20179
   D102      -0.00596   0.00000   0.00000   0.00004   0.00004  -0.00592
   D103       3.09491   0.00000   0.00008  -0.00001   0.00007   3.09499
   D104      -3.11845   0.00000  -0.00009   0.00004  -0.00004  -3.11849
   D105      -0.01757   0.00000   0.00000  -0.00001  -0.00001  -0.01758
   D106       0.00285   0.00000  -0.00001  -0.00004  -0.00005   0.00281
   D107       2.90946   0.00000  -0.00023   0.00002  -0.00021   2.90925
   D108      -3.09788   0.00000  -0.00010   0.00001  -0.00008  -3.09796
   D109      -0.19127   0.00000  -0.00032   0.00007  -0.00025  -0.19151
   D110      -0.58016   0.00000   0.00005   0.00001   0.00006  -0.58011
   D111      -2.10554   0.00001   0.00011  -0.00004   0.00007  -2.10547
   D112       1.06757   0.00000   0.00021   0.00006   0.00027   1.06785
   D113       2.69893   0.00000   0.00019   0.00004   0.00023   2.69916
   D114       2.83935   0.00000   0.00032  -0.00005   0.00027   2.83962
   D115       1.31398   0.00001   0.00038  -0.00010   0.00028   1.31426
   D116      -1.79610   0.00000   0.00048   0.00000   0.00049  -1.79561
   D117      -0.16474   0.00000   0.00046  -0.00002   0.00045  -0.16430
   D118      -1.05892   0.00000  -0.00002  -0.00002  -0.00004  -1.05896
   D119       3.09861   0.00000   0.00001   0.00001   0.00002   3.09863
   D120       1.07448   0.00000  -0.00001   0.00001   0.00000   1.07448
   D121       1.04981   0.00000  -0.00001  -0.00002  -0.00003   1.04977
   D122      -1.07586   0.00000   0.00002   0.00001   0.00003  -1.07583
   D123      -3.09998   0.00000   0.00000   0.00001   0.00001  -3.09997
   D124      -3.14094   0.00000  -0.00005  -0.00002  -0.00007  -3.14101
   D125       1.01659   0.00000  -0.00001   0.00000  -0.00001   1.01658
   D126      -1.00754   0.00000  -0.00004   0.00001  -0.00003  -1.00757
   D127       0.29367   0.00000  -0.00064   0.00008  -0.00056   0.29311
   D128      -2.83677   0.00001  -0.00054   0.00010  -0.00044  -2.83721
   D129       2.41637   0.00000  -0.00068   0.00006  -0.00062   2.41575
   D130      -0.71407   0.00000  -0.00058   0.00008  -0.00051  -0.71458
   D131      -1.83238   0.00000  -0.00070   0.00008  -0.00062  -1.83300
   D132       1.32036   0.00001  -0.00059   0.00010  -0.00050   1.31986
   D133      -3.12333   0.00001   0.00011   0.00016   0.00027  -3.12306
   D134       0.00770   0.00000   0.00011   0.00007   0.00018   0.00787
   D135       0.00866   0.00001   0.00002   0.00015   0.00017   0.00882
   D136       3.13968   0.00000   0.00002   0.00005   0.00008   3.13976
   D137       3.12543  -0.00001  -0.00009  -0.00012  -0.00021   3.12522
   D138      -0.00212  -0.00001   0.00000  -0.00004  -0.00005  -0.00217
   D139      -0.00758  -0.00001  -0.00001  -0.00011  -0.00012  -0.00770
   D140      -3.13513   0.00000   0.00008  -0.00003   0.00005  -3.13508
   D141      -0.00657  -0.00001  -0.00002  -0.00013  -0.00015  -0.00672
   D142       2.96257  -0.00001   0.00003   0.00006   0.00008   2.96265
   D143      -3.13853   0.00000  -0.00002  -0.00005  -0.00007  -3.13860
   D144      -0.16939   0.00000   0.00003   0.00014   0.00017  -0.16922
   D145       0.00384   0.00000   0.00000   0.00003   0.00003   0.00387
   D146      -3.10996   0.00000  -0.00005   0.00000  -0.00005  -3.11001
   D147       3.13137   0.00000  -0.00009  -0.00005  -0.00013   3.13124
   D148       0.01757   0.00000  -0.00014  -0.00008  -0.00022   0.01735
   D149       0.00159   0.00000   0.00001   0.00006   0.00007   0.00166
   D150      -2.97132   0.00000  -0.00006  -0.00013  -0.00019  -2.97151
   D151       3.11536   0.00001   0.00006   0.00009   0.00015   3.11551
   D152       0.14245   0.00000  -0.00001  -0.00010  -0.00011   0.14234
   D153      -1.46204   0.00000  -0.00016  -0.00015  -0.00031  -1.46235
   D154       0.19828  -0.00001  -0.00034  -0.00030  -0.00064   0.19764
   D155       1.70708  -0.00001  -0.00069  -0.00040  -0.00108   1.70599
   D156      -3.10375   0.00001  -0.00056  -0.00032  -0.00088  -3.10464
   D157       1.47606   0.00000  -0.00010   0.00007  -0.00003   1.47603
   D158       3.13638  -0.00001  -0.00027  -0.00008  -0.00035   3.13602
   D159      -1.63801  -0.00001  -0.00062  -0.00018  -0.00080  -1.63881
   D160      -0.16566   0.00001  -0.00050  -0.00010  -0.00060  -0.16626
   D161       0.09176   0.00002  -0.00049   0.00051   0.00002   0.09178
   D162      -2.49606   0.00001   0.00143   0.00114   0.00257  -2.49349
   D163       1.72898  -0.00002  -0.00201  -0.00108  -0.00309   1.72590
   D164       0.06085  -0.00001  -0.00185  -0.00093  -0.00278   0.05807
   D165      -1.45982  -0.00001  -0.00153  -0.00084  -0.00237  -1.46220
   D166      -2.92206  -0.00003  -0.00164  -0.00091  -0.00256  -2.92462
   D167      -0.73512  -0.00001   0.00007  -0.00032  -0.00025  -0.73537
   D168      -2.40325   0.00000   0.00023  -0.00017   0.00006  -2.40319
   D169       2.35926   0.00000   0.00055  -0.00008   0.00046   2.35972
   D170       0.89702  -0.00002   0.00044  -0.00016   0.00028   0.89730
   D171       0.81551  -0.00001  -0.00029   0.00041   0.00012   0.81563
   D172      -2.34363  -0.00001  -0.00037   0.00028  -0.00009  -2.34372
   D173       0.10498   0.00000   0.00017   0.00001   0.00017   0.10515
   D174      -3.09064   0.00000   0.00003   0.00004   0.00007  -3.09057
   D175      -3.01974   0.00000   0.00024   0.00013   0.00037  -3.01937
   D176       0.06782   0.00000   0.00011   0.00017   0.00028   0.06810
   D177      -1.16232   0.00000  -0.00099  -0.00048  -0.00148  -1.16380
   D178       0.88400   0.00000  -0.00100  -0.00046  -0.00145   0.88255
   D179       3.01122   0.00000  -0.00098  -0.00045  -0.00143   3.00979
   D180       1.96259   0.00000  -0.00107  -0.00061  -0.00167   1.96091
   D181      -2.27428   0.00000  -0.00107  -0.00058  -0.00165  -2.27593
   D182      -0.14706   0.00000  -0.00105  -0.00057  -0.00163  -0.14869
   D183       3.08905  -0.00001   0.00064  -0.00054   0.00010   3.08915
   D184       1.39704  -0.00002   0.00032  -0.00061  -0.00029   1.39675
   D185      -1.60296  -0.00001   0.00053  -0.00058  -0.00005  -1.60302
   D186      -0.14454  -0.00001   0.00021  -0.00057  -0.00036  -0.14490
   D187      -1.36910   0.00000  -0.00025  -0.00010  -0.00035  -1.36945
   D188       0.65657   0.00000  -0.00023  -0.00009  -0.00032   0.65625
   D189       2.73112  -0.00001  -0.00016  -0.00013  -0.00029   2.73083
   D190       1.82639  -0.00001  -0.00011  -0.00014  -0.00025   1.82614
   D191      -2.43112   0.00000  -0.00010  -0.00013  -0.00022  -2.43134
   D192      -0.35657  -0.00001  -0.00003  -0.00017  -0.00019  -0.35676
   D193       0.74669  -0.00001   0.00004  -0.00005  -0.00001   0.74668
   D194      -2.46857  -0.00002   0.00004  -0.00039  -0.00035  -2.46893
   D195      -1.32854   0.00000   0.00007  -0.00003   0.00004  -1.32850
   D196       1.73938  -0.00001   0.00006  -0.00036  -0.00030   1.73907
   D197       2.90026   0.00000  -0.00002  -0.00004  -0.00006   2.90020
   D198      -0.31501  -0.00001  -0.00003  -0.00037  -0.00040  -0.31541
   D199       0.90445   0.00000   0.00000   0.00000   0.00000   0.90445
   D200      -2.15849   0.00002   0.00001   0.00036   0.00036  -2.15812
   D201       0.00327   0.00002  -0.00042   0.00035  -0.00007   0.00320
   D202      -2.90319   0.00003   0.00002   0.00030   0.00031  -2.90288
   D203       3.06862   0.00000  -0.00044   0.00001  -0.00043   3.06819
   D204       0.16216   0.00001   0.00001  -0.00005  -0.00004   0.16211
   D205       2.11975   0.00000   0.00001   0.00033   0.00035   2.12010
   D206      -2.65136  -0.00001  -0.00006   0.00038   0.00032  -2.65104
   D207       0.48132   0.00000  -0.00010   0.00029   0.00019   0.48150
   D208      -1.16257   0.00001  -0.00010   0.00032   0.00021  -1.16236
   D209      -2.49082  -0.00001  -0.00017   0.00025   0.00008  -2.49074
   D210      -0.40051   0.00000  -0.00023   0.00030   0.00007  -0.40044
   D211       1.67619   0.00000  -0.00017   0.00024   0.00006   1.67625
   D212       0.88272   0.00000   0.00026   0.00019   0.00046   0.88318
   D213       2.97303   0.00001   0.00021   0.00025   0.00045   2.97348
   D214      -1.23346   0.00001   0.00026   0.00018   0.00044  -1.23302
         Item               Value     Threshold  Converged?
 Maximum Force            0.000081     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.008482     0.001800     NO 
 RMS     Displacement     0.001853     0.001200     NO 
 Predicted change in Energy=-3.587509D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.822656   -2.723532   -3.549142
      2          6           0       -3.155496   -1.325524   -3.619887
      3          6           0       -1.924368   -1.190503   -2.766087
      4          6           0       -1.587951   -0.305737   -1.752285
      5          7           0       -0.807254   -2.031359   -2.896390
      6          6           0        0.143953   -1.639452   -1.986066
      7          7           0       -0.294594   -0.591148   -1.272967
      8          6           0       -5.098966   -1.101607   -0.169301
      9          6           0       -5.826064   -0.069219    0.720364
     10          6           0       -5.270964    1.367141    0.553216
     11          6           0       -3.798434    1.436183    0.951733
     12          8           0       -3.410248    0.955214    2.069367
     13          8           0       -2.952327    1.967823    0.067317
     14          6           0       -1.999579   -4.243223    3.031898
     15          6           0       -0.680310   -3.873660    3.741801
     16          6           0        0.075488   -2.766291    3.055044
     17          6           0       -0.132862   -2.066701    1.875866
     18          7           0        1.240433   -2.200516    3.601301
     19          6           0        1.682393   -1.202412    2.767338
     20          7           0        0.870716   -1.095631    1.706002
     21          6           0        4.977407   -3.705775   -1.376119
     22          6           0        5.306795   -2.349372   -2.035454
     23          6           0        4.298021   -1.288501   -1.686539
     24          6           0        3.342128   -1.214412   -0.683575
     25          7           0        4.149040   -0.092955   -2.406948
     26          6           0        3.130713    0.640720   -1.840021
     27          7           0        2.620835   -0.016376   -0.791835
     28          1           0       -4.726079   -2.744136   -4.169820
     29          1           0       -4.109068   -2.968412   -2.520285
     30          1           0       -3.155087   -3.515430   -3.916385
     31          1           0       -3.872015   -0.563882   -3.294125
     32          1           0       -2.912297   -1.094223   -4.668180
     33          1           0       -2.184589    0.492047   -1.333372
     34          1           0       -0.724657   -2.804817   -3.542985
     35          1           0        1.103145   -2.118475   -1.879990
     36          1           0       -4.031954   -1.150974    0.081113
     37          1           0       -5.191185   -0.836339   -1.232149
     38          1           0       -5.527224   -2.104042   -0.033729
     39          1           0       -6.899434   -0.067634    0.482712
     40          1           0       -5.722215   -0.357258    1.773658
     41          1           0       -5.379133    1.716225   -0.480224
     42          1           0       -5.837292    2.049251    1.203146
     43          1           0       -2.676542   -3.382197    2.984215
     44          1           0       -2.509158   -5.045869    3.576437
     45          1           0       -1.815907   -4.595158    2.008990
     46          1           0       -0.904030   -3.570390    4.775738
     47          1           0       -0.042192   -4.768105    3.811084
     48          1           0       -0.935110   -2.171464    1.164835
     49          1           0        1.666257   -2.468367    4.479539
     50          1           0        2.534280   -0.571819    2.961138
     51          1           0        4.972549   -3.624929   -0.282328
     52          1           0        3.996841   -4.076561   -1.698266
     53          1           0        5.729721   -4.454023   -1.649321
     54          1           0        5.346799   -2.475885   -3.127535
     55          1           0        6.312323   -2.029254   -1.724110
     56          1           0        3.120214   -1.930804    0.089910
     57          1           0        4.691923    0.177892   -3.217199
     58          1           0        2.778334    1.591979   -2.204784
     59          8           0       -0.831729    1.282960    1.128759
     60          1           0       -1.275829    0.934775    1.934485
     61          1           0       -1.680813    1.671058    0.580288
     62          6           0        2.771065    2.716905    1.613613
     63          8           0        2.164400    1.603380    1.623623
     64          7           0        2.144792    3.880112    1.269266
     65          6           0        0.702990    3.971555    1.007931
     66          6           0        0.297337    3.460742   -0.381922
     67          8           0        0.810488    2.384734   -0.841476
     68          7           0       -0.667791    4.148650   -1.021410
     69          1           0        0.166018    3.316329    1.706691
     70          1           0        0.382465    5.005552    1.170015
     71          1           0        2.692425    4.731706    1.236278
     72          1           0       -1.067455    4.958196   -0.557773
     73          6           0       -1.380114    3.646950   -2.213454
     74          1           0       -1.568920    4.474845   -2.904170
     75          1           0       -0.757061    2.896296   -2.703388
     76          1           0       -2.321846    3.184812   -1.894886
     77          6           0        4.231745    2.814210    2.009899
     78          1           0        4.329981    2.579983    3.076613
     79          1           0        4.805022    2.066159    1.453432
     80          1           0        4.662159    3.804641    1.831140
     81         12           0        0.817090    0.529122    0.279216
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974118      0.0737738      0.0668351
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.7345867149 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32550 LenP2D=  116694.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000238   -0.000026    0.000345 Ang=   0.05 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347669     A.U. after    8 cycles
            NFock=  8  Conv=0.54D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32550 LenP2D=  116694.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000003827   -0.000016381    0.000000203
      3        6           0.000005464    0.000005340    0.000021770
      4        6          -0.000019199    0.000009065   -0.000002988
      5        7           0.000010249   -0.000004934   -0.000011812
      6        6          -0.000007837   -0.000007486    0.000008936
      7        7          -0.000025969    0.000012271    0.000030962
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000018557    0.000001533    0.000012235
     10        6           0.000006108   -0.000017610    0.000008122
     11        6           0.000013838   -0.000001443    0.000012582
     12        8          -0.000007090    0.000036072   -0.000068023
     13        8          -0.000010649   -0.000006453    0.000018157
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000001356    0.000000692   -0.000001775
     16        6          -0.000019932   -0.000000733    0.000026164
     17        6          -0.000003399    0.000024107   -0.000021694
     18        7           0.000038466   -0.000024141    0.000011379
     19        6          -0.000008345    0.000026108   -0.000042304
     20        7          -0.000029565    0.000020447    0.000017938
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000008135   -0.000009591    0.000009160
     23        6          -0.000002365    0.000036187   -0.000058573
     24        6           0.000026571   -0.000005745    0.000032996
     25        7          -0.000035497   -0.000050681    0.000009136
     26        6           0.000027496    0.000011733    0.000052050
     27        7           0.000008665    0.000022923   -0.000019856
     28        1           0.000000038   -0.000000689   -0.000000685
     29        1          -0.000000964    0.000000532    0.000000391
     30        1           0.000001742   -0.000000760   -0.000000112
     31        1           0.000002547    0.000000457   -0.000004787
     32        1          -0.000003246    0.000002581    0.000002407
     33        1           0.000007089    0.000007150   -0.000012878
     34        1           0.000002086    0.000005443   -0.000006542
     35        1          -0.000002721    0.000001683   -0.000012997
     36        1           0.000001633   -0.000000302    0.000003641
     37        1           0.000002575    0.000000020    0.000000630
     38        1          -0.000000297    0.000000220   -0.000001052
     39        1          -0.000002804   -0.000003084   -0.000001454
     40        1          -0.000006302    0.000005038   -0.000003797
     41        1           0.000000903    0.000000042   -0.000003827
     42        1          -0.000003945    0.000006614   -0.000005355
     43        1          -0.000000009   -0.000000151    0.000000388
     44        1          -0.000000140    0.000001460    0.000001142
     45        1          -0.000000686    0.000001114    0.000000010
     46        1           0.000001336   -0.000000961   -0.000000582
     47        1          -0.000002276    0.000000176   -0.000001633
     48        1           0.000008162   -0.000005807    0.000001278
     49        1           0.000000396   -0.000003527   -0.000002053
     50        1          -0.000003048   -0.000008511    0.000015933
     51        1          -0.000000669    0.000001347    0.000000900
     52        1          -0.000002267   -0.000001028   -0.000000053
     53        1           0.000000759   -0.000000873   -0.000001773
     54        1          -0.000000592   -0.000003687    0.000000650
     55        1          -0.000002798    0.000007068    0.000001217
     56        1          -0.000003190   -0.000005765    0.000002530
     57        1          -0.000000347   -0.000000617    0.000000657
     58        1          -0.000010993    0.000002366   -0.000023632
     59        8           0.000070099    0.000077850    0.000006374
     60        1          -0.000108696   -0.000069478    0.000079836
     61        1           0.000020358   -0.000015439   -0.000050152
     62        6           0.000030417    0.000057569   -0.000014708
     63        8          -0.000011391   -0.000050916   -0.000027755
     64        7           0.000000962   -0.000029896   -0.000036858
     65        6           0.000001294    0.000014551    0.000022230
     66        6          -0.000012706    0.000020262    0.000041184
     67        8          -0.000009395   -0.000027466   -0.000000325
     68        7          -0.000005013   -0.000002889   -0.000007474
     69        1           0.000002587    0.000003860    0.000001427
     70        1          -0.000001648   -0.000005128   -0.000003486
     71        1           0.000001442    0.000001265    0.000017026
     72        1           0.000007648   -0.000009640   -0.000000297
     73        6           0.000005500   -0.000002365    0.000003913
     74        1          -0.000008095    0.000001365   -0.000001583
     75        1          -0.000011397    0.000007431   -0.000004987
     76        1          -0.000002093   -0.000000660    0.000011859
     77        6          -0.000003239    0.000008187    0.000018600
     78        1          -0.000003618   -0.000004343   -0.000004746
     79        1          -0.000001899   -0.000001749    0.000002387
     80        1           0.000003160   -0.000001371   -0.000007968
     81       12           0.000067905   -0.000036593   -0.000030298
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000108696 RMS     0.000019969

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000092653 RMS     0.000011152
 Search for a local minimum.
 Step number  20 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20
 DE= -5.20D-07 DEPred=-3.59D-07 R= 1.45D+00
 Trust test= 1.45D+00 RLast= 1.36D-02 DXMaxT set to 4.41D-01
 ITU=  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00123   0.00229   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00262   0.00335   0.00368   0.00414   0.00517
     Eigenvalues ---    0.00545   0.00641   0.00696   0.00759   0.00910
     Eigenvalues ---    0.00960   0.01006   0.01150   0.01275   0.01320
     Eigenvalues ---    0.01353   0.01370   0.01388   0.01462   0.01498
     Eigenvalues ---    0.01554   0.01679   0.01803   0.01832   0.01835
     Eigenvalues ---    0.01877   0.01896   0.01920   0.02013   0.02077
     Eigenvalues ---    0.02126   0.02156   0.02220   0.02265   0.02273
     Eigenvalues ---    0.02375   0.02467   0.02607   0.02671   0.02925
     Eigenvalues ---    0.02998   0.03336   0.03587   0.03794   0.03980
     Eigenvalues ---    0.04041   0.04177   0.04295   0.04643   0.04793
     Eigenvalues ---    0.05022   0.05184   0.05345   0.05365   0.05378
     Eigenvalues ---    0.05392   0.05398   0.05441   0.05459   0.05472
     Eigenvalues ---    0.05513   0.05515   0.05532   0.05642   0.05870
     Eigenvalues ---    0.06076   0.06733   0.06898   0.06936   0.07290
     Eigenvalues ---    0.07465   0.07497   0.07713   0.07792   0.08086
     Eigenvalues ---    0.08270   0.08674   0.09118   0.09303   0.09316
     Eigenvalues ---    0.09486   0.09623   0.09803   0.10070   0.10437
     Eigenvalues ---    0.11066   0.11397   0.11952   0.12308   0.12723
     Eigenvalues ---    0.12841   0.12942   0.12962   0.13072   0.14367
     Eigenvalues ---    0.15037   0.15744   0.15800   0.15978   0.15981
     Eigenvalues ---    0.15987   0.15991   0.15994   0.15997   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16003   0.16003   0.16005   0.16008   0.16012
     Eigenvalues ---    0.16022   0.16036   0.16052   0.16235   0.16478
     Eigenvalues ---    0.16550   0.17778   0.19547   0.20651   0.21352
     Eigenvalues ---    0.21648   0.21976   0.22064   0.22220   0.22529
     Eigenvalues ---    0.22746   0.22952   0.23171   0.23564   0.23627
     Eigenvalues ---    0.23944   0.24336   0.24604   0.24717   0.24794
     Eigenvalues ---    0.25123   0.25368   0.25825   0.27283   0.27736
     Eigenvalues ---    0.28027   0.28116   0.28183   0.28341   0.29484
     Eigenvalues ---    0.30466   0.30668   0.31406   0.31637   0.31738
     Eigenvalues ---    0.33277   0.33601   0.33629   0.33642   0.33692
     Eigenvalues ---    0.33707   0.33758   0.33768   0.33799   0.33805
     Eigenvalues ---    0.33870   0.33976   0.33982   0.34018   0.34031
     Eigenvalues ---    0.34045   0.34062   0.34078   0.34094   0.34101
     Eigenvalues ---    0.34133   0.34165   0.34174   0.34175   0.34227
     Eigenvalues ---    0.34257   0.34272   0.34278   0.34293   0.34595
     Eigenvalues ---    0.34967   0.35023   0.35799   0.36241   0.36300
     Eigenvalues ---    0.36317   0.36352   0.36397   0.36628   0.39191
     Eigenvalues ---    0.39512   0.40289   0.42471   0.42678   0.43201
     Eigenvalues ---    0.45158   0.45222   0.45249   0.45510   0.45595
     Eigenvalues ---    0.45608   0.45704   0.45740   0.48714   0.48835
     Eigenvalues ---    0.48912   0.49311   0.50552   0.54787   0.55030
     Eigenvalues ---    0.55377   0.55792   0.56287   0.71128   0.71381
     Eigenvalues ---    0.752521000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-1.28270081D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.82867   -0.69021   -0.44498    0.13314    0.17338
 Iteration  1 RMS(Cart)=  0.00173525 RMS(Int)=  0.00000088
 Iteration  2 RMS(Cart)=  0.00000314 RMS(Int)=  0.00000020
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000020
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00000   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00000   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387   0.00000   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00000   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722   0.00001   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478   0.00000   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00001   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729   0.00000   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00001   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93032   0.00000  -0.00002  -0.00001  -0.00003   2.93028
    R2        2.07168   0.00000   0.00000   0.00000   0.00000   2.07167
    R3        2.07056   0.00000   0.00000   0.00000   0.00000   2.07056
    R4        2.07665   0.00000   0.00001   0.00000   0.00001   2.07666
    R5        2.84269  -0.00001  -0.00001   0.00000   0.00000   2.84269
    R6        2.06976   0.00000   0.00000   0.00000   0.00000   2.06976
    R7        2.08004   0.00000   0.00000   0.00000   0.00000   2.08004
    R8        2.62106   0.00000  -0.00002   0.00000  -0.00002   2.62104
    R9        2.65368   0.00001   0.00001   0.00000   0.00001   2.65369
   R10        2.66175  -0.00001   0.00000   0.00000   0.00000   2.66175
   R11        2.04224   0.00000   0.00001  -0.00001   0.00000   2.04224
   R12        2.59593  -0.00001  -0.00003   0.00000  -0.00003   2.59590
   R13        1.91147   0.00000   0.00000   0.00000   0.00000   1.91147
   R14        2.53517  -0.00002   0.00002  -0.00003  -0.00001   2.53517
   R15        2.03597   0.00000  -0.00001   0.00000  -0.00001   2.03596
   R16        4.18314   0.00003   0.00005   0.00017   0.00021   4.18335
   R17        2.91900   0.00000  -0.00003   0.00000  -0.00003   2.91897
   R18        2.07324   0.00000   0.00001   0.00000   0.00000   2.07325
   R19        2.07742   0.00000   0.00001   0.00000   0.00001   2.07744
   R20        2.07583   0.00000   0.00000   0.00000   0.00001   2.07583
   R21        2.92707   0.00000   0.00002  -0.00001   0.00001   2.92707
   R22        2.07750   0.00000   0.00000   0.00001   0.00000   2.07750
   R23        2.07283   0.00000   0.00001   0.00000   0.00001   2.07284
   R24        2.88573  -0.00001  -0.00004   0.00002  -0.00003   2.88571
   R25        2.07143   0.00000   0.00000   0.00000  -0.00001   2.07143
   R26        2.07733   0.00000   0.00000   0.00001   0.00000   2.07734
   R27        2.41347   0.00003   0.00012   0.00009   0.00022   2.41369
   R28        2.52173   0.00002  -0.00004  -0.00009  -0.00013   2.52160
   R29        4.04170  -0.00002  -0.00444  -0.00253  -0.00697   4.03472
   R30        2.65098   0.00001   0.00161   0.00094   0.00255   2.65353
   R31        2.91595   0.00000  -0.00002   0.00000  -0.00001   2.91594
   R32        2.07175   0.00000   0.00000   0.00000   0.00000   2.07175
   R33        2.07046   0.00000   0.00000   0.00000   0.00000   2.07046
   R34        2.07348   0.00000   0.00000   0.00000   0.00000   2.07348
   R35        2.84662   0.00000  -0.00002  -0.00001  -0.00003   2.84658
   R36        2.07960   0.00000   0.00000   0.00000   0.00000   2.07961
   R37        2.08044   0.00000   0.00000   0.00000   0.00000   2.08043
   R38        2.62073  -0.00002  -0.00005  -0.00001  -0.00006   2.62067
   R39        2.65612   0.00003   0.00001   0.00003   0.00004   2.65616
   R40        2.65841  -0.00001   0.00003  -0.00002   0.00001   2.65842
   R41        2.03542  -0.00001  -0.00001   0.00000  -0.00002   2.03540
   R42        2.59591  -0.00003  -0.00006  -0.00001  -0.00006   2.59584
   R43        1.91262   0.00000   0.00000   0.00000   0.00000   1.91262
   R44        2.53298   0.00000   0.00004   0.00000   0.00004   2.53301
   R45        2.03610   0.00000  -0.00002   0.00000  -0.00001   2.03609
   R46        4.08741   0.00001  -0.00033   0.00025  -0.00008   4.08733
   R47        2.91719   0.00001  -0.00001   0.00001   0.00000   2.91720
   R48        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
   R49        2.07248   0.00000   0.00000   0.00000   0.00000   2.07248
   R50        2.07052   0.00000   0.00000   0.00000   0.00000   2.07051
   R51        2.84391   0.00000   0.00000  -0.00001  -0.00001   2.84390
   R52        2.07891   0.00000   0.00001   0.00000   0.00000   2.07891
   R53        2.07913   0.00000   0.00000   0.00000  -0.00001   2.07912
   R54        2.62200  -0.00003  -0.00005  -0.00001  -0.00006   2.62194
   R55        2.65270   0.00005   0.00003   0.00003   0.00006   2.65276
   R56        2.65052  -0.00001   0.00002  -0.00001   0.00000   2.65052
   R57        2.03595   0.00000   0.00000   0.00000   0.00000   2.03595
   R58        2.60253  -0.00003  -0.00007  -0.00001  -0.00008   2.60245
   R59        1.91281   0.00000   0.00000   0.00000   0.00000   1.91282
   R60        2.52859   0.00000   0.00004  -0.00001   0.00003   2.52863
   R61        2.03715  -0.00001  -0.00002   0.00000  -0.00002   2.03714
   R62        4.09605   0.00001  -0.00097   0.00027  -0.00070   4.09535
   R63        1.85891  -0.00001   0.00016   0.00005   0.00022   1.85912
   R64        2.04613  -0.00003  -0.00060  -0.00045  -0.00104   2.04509
   R65        3.78351   0.00000   0.00000   0.00015   0.00015   3.78366
   R66        2.39636  -0.00002   0.00004  -0.00002   0.00002   2.39638
   R67        2.57990   0.00003  -0.00004   0.00005   0.00001   2.57991
   R68        2.86597  -0.00001   0.00002  -0.00001   0.00001   2.86598
   R69        4.13012   0.00002   0.00086  -0.00021   0.00065   4.13077
   R70        2.77439   0.00002   0.00003   0.00003   0.00006   2.77445
   R71        1.91432   0.00000   0.00000   0.00000   0.00000   1.91433
   R72        2.90131   0.00001   0.00001   0.00001   0.00002   2.90133
   R73        2.07520   0.00000  -0.00001   0.00001   0.00000   2.07520
   R74        2.06850   0.00001   0.00000   0.00001   0.00001   2.06851
   R75        2.41435  -0.00003   0.00001  -0.00002   0.00000   2.41434
   R76        2.54492   0.00001   0.00001   0.00000   0.00001   2.54493
   R77        4.09652   0.00002  -0.00006  -0.00045  -0.00051   4.09601
   R78        1.91791   0.00001   0.00002   0.00000   0.00002   1.91794
   R79        2.79019   0.00002   0.00002   0.00005   0.00007   2.79027
   R80        2.06849   0.00000   0.00000   0.00000   0.00000   2.06849
   R81        2.06293   0.00000  -0.00001  -0.00001  -0.00001   2.06292
   R82        2.07174   0.00000  -0.00002   0.00001   0.00000   2.07174
   R83        2.07215   0.00000   0.00001   0.00001   0.00002   2.07217
   R84        2.06826   0.00000  -0.00001  -0.00001  -0.00002   2.06824
   R85        2.06851   0.00000   0.00001   0.00000   0.00001   2.06852
    A1        1.92375   0.00000   0.00002  -0.00001   0.00000   1.92375
    A2        1.93563   0.00000   0.00001   0.00001   0.00002   1.93566
    A3        1.95311   0.00000   0.00001   0.00000   0.00001   1.95312
    A4        1.88811   0.00000  -0.00001   0.00000  -0.00001   1.88810
    A5        1.87325   0.00000  -0.00003  -0.00001  -0.00004   1.87321
    A6        1.88761   0.00000   0.00001   0.00001   0.00001   1.88763
    A7        1.99012   0.00000  -0.00001   0.00000  -0.00001   1.99011
    A8        1.90912   0.00000   0.00002  -0.00001   0.00001   1.90913
    A9        1.90494   0.00000  -0.00001   0.00000  -0.00001   1.90493
   A10        1.87986   0.00000  -0.00003  -0.00001  -0.00003   1.87983
   A11        1.91863   0.00001   0.00002   0.00001   0.00003   1.91866
   A12        1.85634   0.00000   0.00001   0.00001   0.00001   1.85635
   A13        2.30584  -0.00002  -0.00007   0.00000  -0.00008   2.30576
   A14        2.14677   0.00003   0.00008   0.00002   0.00009   2.14686
   A15        1.83054  -0.00001   0.00000  -0.00001  -0.00001   1.83053
   A16        1.92004   0.00000   0.00002  -0.00001   0.00000   1.92005
   A17        2.23995   0.00001   0.00000   0.00002   0.00002   2.23997
   A18        2.12305  -0.00001  -0.00003   0.00000  -0.00003   2.12302
   A19        1.89497   0.00000  -0.00001   0.00002   0.00001   1.89498
   A20        2.19216   0.00001   0.00002  -0.00001   0.00001   2.19217
   A21        2.19594   0.00000  -0.00002  -0.00001  -0.00003   2.19592
   A22        1.92711   0.00000   0.00003  -0.00003  -0.00001   1.92710
   A23        2.15901   0.00001   0.00000   0.00004   0.00004   2.15904
   A24        2.19706  -0.00001  -0.00003   0.00000  -0.00003   2.19703
   A25        1.85211   0.00001  -0.00003   0.00003   0.00000   1.85211
   A26        2.21080   0.00000   0.00014   0.00004   0.00018   2.21099
   A27        2.21932  -0.00001  -0.00011  -0.00008  -0.00018   2.21913
   A28        1.93522   0.00000   0.00004  -0.00002   0.00003   1.93525
   A29        1.93487   0.00000  -0.00001   0.00000  -0.00001   1.93486
   A30        1.93405   0.00000   0.00001   0.00000   0.00001   1.93406
   A31        1.88927   0.00000  -0.00005   0.00001  -0.00004   1.88923
   A32        1.88592   0.00000   0.00001   0.00001   0.00001   1.88593
   A33        1.88265   0.00000   0.00001   0.00000   0.00000   1.88265
   A34        1.97027   0.00000   0.00005   0.00001   0.00006   1.97034
   A35        1.91351   0.00000  -0.00002   0.00001  -0.00001   1.91349
   A36        1.91027   0.00000   0.00003  -0.00002   0.00001   1.91029
   A37        1.90206   0.00000  -0.00003  -0.00001  -0.00004   1.90202
   A38        1.88936   0.00000   0.00000   0.00001   0.00001   1.88936
   A39        1.87590   0.00000  -0.00003   0.00000  -0.00004   1.87587
   A40        1.93836  -0.00001   0.00009   0.00001   0.00010   1.93846
   A41        1.94087   0.00000   0.00003   0.00001   0.00003   1.94091
   A42        1.90390   0.00000  -0.00007   0.00000  -0.00007   1.90383
   A43        1.90371   0.00000  -0.00001  -0.00001  -0.00003   1.90368
   A44        1.89066   0.00001  -0.00005   0.00000  -0.00005   1.89061
   A45        1.88490   0.00000   0.00001  -0.00001   0.00000   1.88490
   A46        2.09953   0.00000  -0.00007  -0.00010  -0.00017   2.09936
   A47        2.04481  -0.00003   0.00004   0.00004   0.00008   2.04489
   A48        2.13803   0.00002   0.00004   0.00006   0.00010   2.13812
   A49        1.82527  -0.00006   0.00047   0.00013   0.00060   1.82588
   A50        1.82148   0.00001  -0.00038  -0.00013  -0.00051   1.82097
   A51        1.93890   0.00000  -0.00004   0.00000  -0.00003   1.93887
   A52        1.92244   0.00000   0.00001  -0.00001   0.00000   1.92245
   A53        1.94185   0.00000   0.00001   0.00000   0.00001   1.94186
   A54        1.88576   0.00000  -0.00001  -0.00001  -0.00002   1.88574
   A55        1.89096   0.00000   0.00001   0.00000   0.00002   1.89098
   A56        1.88201   0.00000   0.00002   0.00001   0.00002   1.88204
   A57        1.97718  -0.00001  -0.00006  -0.00003  -0.00009   1.97709
   A58        1.90121   0.00001  -0.00002   0.00001  -0.00001   1.90120
   A59        1.90703   0.00000   0.00004   0.00002   0.00005   1.90708
   A60        1.90472   0.00000  -0.00001  -0.00001  -0.00002   1.90470
   A61        1.91254   0.00001   0.00004   0.00001   0.00004   1.91258
   A62        1.85730   0.00000   0.00002   0.00001   0.00003   1.85733
   A63        2.32279  -0.00001  -0.00003  -0.00003  -0.00006   2.32273
   A64        2.13480   0.00001   0.00003   0.00001   0.00004   2.13483
   A65        1.82545   0.00000  -0.00001   0.00002   0.00002   1.82547
   A66        1.92166   0.00000   0.00003  -0.00002   0.00000   1.92166
   A67        2.24481   0.00001  -0.00001   0.00003   0.00002   2.24483
   A68        2.11622  -0.00001  -0.00002  -0.00001  -0.00003   2.11619
   A69        1.89989  -0.00001   0.00001  -0.00003  -0.00002   1.89987
   A70        2.18880   0.00001   0.00004   0.00000   0.00005   2.18885
   A71        2.19410   0.00000  -0.00005   0.00002  -0.00003   2.19407
   A72        1.92172   0.00001   0.00002   0.00000   0.00002   1.92174
   A73        2.17781   0.00002   0.00005   0.00002   0.00007   2.17788
   A74        2.18288  -0.00002  -0.00007  -0.00002  -0.00009   2.18279
   A75        1.85605   0.00000  -0.00005   0.00002  -0.00002   1.85602
   A76        2.19012   0.00002   0.00010  -0.00001   0.00009   2.19020
   A77        2.21076  -0.00003  -0.00010  -0.00002  -0.00013   2.21063
   A78        1.94134   0.00000   0.00003   0.00000   0.00003   1.94137
   A79        1.94162   0.00000  -0.00003   0.00001  -0.00002   1.94160
   A80        1.92521   0.00000   0.00001   0.00000   0.00000   1.92522
   A81        1.89009   0.00000   0.00000   0.00000   0.00000   1.89009
   A82        1.87764   0.00000   0.00000  -0.00001  -0.00001   1.87763
   A83        1.88576   0.00000  -0.00001   0.00000  -0.00001   1.88575
   A84        1.95772  -0.00002  -0.00002  -0.00002  -0.00004   1.95768
   A85        1.90785   0.00001  -0.00003   0.00002  -0.00002   1.90783
   A86        1.90688   0.00000   0.00004   0.00000   0.00004   1.90692
   A87        1.91304   0.00000  -0.00004  -0.00001  -0.00004   1.91299
   A88        1.91974   0.00001   0.00004   0.00002   0.00006   1.91980
   A89        1.85578   0.00000   0.00001   0.00000   0.00001   1.85579
   A90        2.30102   0.00000   0.00002  -0.00001   0.00001   2.30103
   A91        2.15619   0.00001  -0.00002   0.00001   0.00000   2.15619
   A92        1.82593   0.00000  -0.00001   0.00000  -0.00001   1.82592
   A93        1.92208   0.00000   0.00003  -0.00001   0.00002   1.92210
   A94        2.24639   0.00000  -0.00002   0.00001   0.00000   2.24639
   A95        2.11467  -0.00001  -0.00001  -0.00001  -0.00002   2.11465
   A96        1.89751  -0.00001   0.00000   0.00000   0.00000   1.89751
   A97        2.19170   0.00000   0.00004  -0.00001   0.00003   2.19173
   A98        2.19388   0.00000  -0.00004   0.00001  -0.00003   2.19385
   A99        1.92050   0.00000   0.00002  -0.00001   0.00001   1.92051
   A100       2.18035   0.00002   0.00004   0.00004   0.00007   2.18042
   A101       2.18198  -0.00003  -0.00006  -0.00002  -0.00008   2.18190
   A102       1.85872   0.00001  -0.00004   0.00002  -0.00002   1.85870
   A103       2.22027   0.00003   0.00022   0.00001   0.00023   2.22051
   A104       2.19025  -0.00004  -0.00018  -0.00007  -0.00024   2.19001
   A105       1.75966  -0.00006  -0.00051  -0.00033  -0.00084   1.75882
   A106       2.19700   0.00003   0.00025   0.00035   0.00060   2.19759
   A107       2.17221   0.00004  -0.00061  -0.00014  -0.00075   2.17146
   A108       2.09303   0.00009   0.00142   0.00094   0.00236   2.09539
   A109       2.13022   0.00000   0.00003  -0.00003   0.00000   2.13022
   A110       2.11185   0.00000  -0.00008   0.00004  -0.00004   2.11180
   A111       2.04099   0.00001   0.00005   0.00000   0.00005   2.04103
   A112       2.37701   0.00000  -0.00047  -0.00004  -0.00052   2.37649
   A113       2.15132   0.00000   0.00004   0.00000   0.00004   2.15137
   A114       2.06744   0.00000  -0.00002   0.00000  -0.00002   2.06743
   A115       2.06319   0.00000  -0.00002   0.00000  -0.00001   2.06318
   A116       1.98219   0.00004   0.00009   0.00005   0.00014   1.98234
   A117       1.90687  -0.00001  -0.00012   0.00003  -0.00010   1.90677
   A118       1.89658  -0.00001  -0.00002   0.00001  -0.00001   1.89656
   A119       1.82173  -0.00001   0.00003  -0.00004  -0.00001   1.82172
   A120       1.95085  -0.00001  -0.00003  -0.00002  -0.00005   1.95079
   A121       1.90310   0.00000   0.00005  -0.00003   0.00002   1.90312
   A122       2.09405  -0.00002  -0.00008  -0.00005  -0.00013   2.09393
   A123       2.03674   0.00000   0.00006   0.00001   0.00007   2.03681
   A124       2.14986   0.00002   0.00000   0.00005   0.00005   2.14991
   A125       2.13671   0.00002   0.00010   0.00015   0.00025   2.13696
   A126       2.06318  -0.00001  -0.00003   0.00000  -0.00003   2.06316
   A127       2.15981   0.00001  -0.00001   0.00005   0.00004   2.15985
   A128       2.03741   0.00000  -0.00005   0.00002  -0.00002   2.03739
   A129       1.91311   0.00000  -0.00002   0.00003   0.00001   1.91312
   A130       1.89720   0.00001   0.00001   0.00000   0.00001   1.89720
   A131       1.89975   0.00001   0.00006   0.00003   0.00009   1.89983
   A132       1.91275   0.00000   0.00004  -0.00001   0.00003   1.91278
   A133       1.93266  -0.00001  -0.00004   0.00001  -0.00003   1.93263
   A134       1.90796  -0.00001  -0.00005  -0.00005  -0.00010   1.90787
   A135       1.90368  -0.00001  -0.00005  -0.00001  -0.00006   1.90362
   A136       1.90474   0.00000  -0.00001   0.00001   0.00000   1.90474
   A137       1.97588   0.00001   0.00005  -0.00001   0.00004   1.97592
   A138       1.87725   0.00001   0.00004   0.00002   0.00006   1.87731
   A139       1.89327   0.00000  -0.00004  -0.00002  -0.00007   1.89321
   A140       1.90650   0.00000   0.00002   0.00001   0.00003   1.90653
   A141       1.66578  -0.00001  -0.00025  -0.00020  -0.00045   1.66533
   A142       1.51483   0.00000   0.00002  -0.00001   0.00001   1.51485
   A143       1.64536  -0.00001   0.00013  -0.00010   0.00003   1.64540
   A144       1.64002  -0.00001   0.00031   0.00001   0.00032   1.64035
   A145       1.68734   0.00000   0.00032   0.00001   0.00033   1.68766
   A146       1.59414   0.00000  -0.00006   0.00000  -0.00006   1.59408
   A147       1.51894   0.00001  -0.00025   0.00008  -0.00017   1.51877
   A148       1.48535   0.00001   0.00003   0.00007   0.00009   1.48545
   A149       1.53329  -0.00001  -0.00005   0.00008   0.00003   1.53332
   A150       1.63243   0.00000  -0.00012   0.00006  -0.00005   1.63237
   A151       1.46516   0.00000  -0.00022  -0.00007  -0.00029   1.46487
   A152       1.46977   0.00001   0.00022   0.00012   0.00034   1.47011
   A153       3.14653   0.00000   0.00018  -0.00013   0.00004   3.14657
   A154       3.18472   0.00000  -0.00050  -0.00012  -0.00062   3.18410
   A155       3.30580  -0.00002   0.00006  -0.00019  -0.00012   3.30568
   A156       3.16020  -0.00001   0.00015  -0.00011   0.00004   3.16024
   A157       3.38407   0.00001   0.00086   0.00067   0.00154   3.38560
   A158       3.00392   0.00001   0.00000   0.00004   0.00004   3.00396
   A159       3.07125   0.00000  -0.00026  -0.00010  -0.00036   3.07089
   A160       3.28411   0.00000   0.00026  -0.00001   0.00026   3.28437
    D1        3.11372   0.00000   0.00003  -0.00003   0.00001   3.11372
    D2        1.00788   0.00000   0.00006  -0.00001   0.00005   1.00793
    D3       -1.01655   0.00000   0.00004  -0.00001   0.00003  -1.01652
    D4        1.02320   0.00000   0.00003  -0.00002   0.00001   1.02321
    D5       -1.08264   0.00000   0.00006  -0.00001   0.00005  -1.08259
    D6       -3.10707   0.00000   0.00004  -0.00001   0.00003  -3.10704
    D7       -1.08629   0.00000   0.00001  -0.00004  -0.00004  -1.08633
    D8        3.09105   0.00000   0.00003  -0.00003   0.00001   3.09106
    D9        1.06662   0.00000   0.00002  -0.00003  -0.00001   1.06661
   D10       -2.15392   0.00000  -0.00103  -0.00039  -0.00142  -2.15533
   D11        0.99811   0.00000  -0.00104  -0.00048  -0.00152   0.99658
   D12       -0.03182   0.00000  -0.00103  -0.00041  -0.00143  -0.03325
   D13        3.12020   0.00000  -0.00104  -0.00050  -0.00154   3.11866
   D14        1.98379   0.00000  -0.00102  -0.00040  -0.00142   1.98238
   D15       -1.14737   0.00000  -0.00104  -0.00049  -0.00153  -1.14889
   D16       -3.12919   0.00001   0.00002   0.00017   0.00019  -3.12900
   D17        0.03029   0.00000   0.00029   0.00014   0.00043   0.03072
   D18        0.00335   0.00001   0.00004   0.00025   0.00029   0.00364
   D19       -3.12035   0.00001   0.00030   0.00022   0.00052  -3.11983
   D20        3.13156   0.00000   0.00004  -0.00025  -0.00020   3.13135
   D21       -0.02544   0.00000  -0.00018  -0.00014  -0.00032  -0.02576
   D22       -0.00203  -0.00001   0.00003  -0.00032  -0.00029  -0.00231
   D23        3.12416  -0.00001  -0.00020  -0.00021  -0.00040   3.12375
   D24       -0.00344  -0.00001  -0.00009  -0.00009  -0.00018  -0.00363
   D25        3.09367  -0.00001  -0.00014  -0.00014  -0.00027   3.09339
   D26        3.12167  -0.00001  -0.00033  -0.00006  -0.00040   3.12127
   D27       -0.06441   0.00000  -0.00038  -0.00011  -0.00049  -0.06490
   D28       -0.00006   0.00000  -0.00009   0.00028   0.00019   0.00012
   D29       -3.13705   0.00000  -0.00001   0.00009   0.00007  -3.13698
   D30       -3.12621   0.00000   0.00013   0.00017   0.00030  -3.12590
   D31        0.01999   0.00000   0.00021  -0.00002   0.00019   0.02018
   D32        0.00211   0.00000   0.00011  -0.00012   0.00000   0.00210
   D33       -3.09472   0.00000   0.00015  -0.00007   0.00007  -3.09464
   D34        3.13897   0.00001   0.00003   0.00008   0.00011   3.13908
   D35        0.04215   0.00001   0.00007   0.00012   0.00019   0.04234
   D36        2.01455   0.00000   0.00097   0.00018   0.00115   2.01570
   D37       -2.58596   0.00000   0.00130   0.00020   0.00150  -2.58446
   D38        0.41311   0.00000   0.00104   0.00021   0.00125   0.41436
   D39       -1.05670   0.00000   0.00123   0.00028   0.00151  -1.05519
   D40       -1.18067   0.00000   0.00092   0.00013   0.00105  -1.17963
   D41        0.50200   0.00001   0.00125   0.00015   0.00140   0.50341
   D42       -2.78211   0.00000   0.00099   0.00016   0.00114  -2.78096
   D43        2.03126   0.00000   0.00118   0.00023   0.00141   2.03267
   D44        1.06000   0.00000  -0.00009  -0.00005  -0.00014   1.05986
   D45       -3.09914   0.00000  -0.00010  -0.00005  -0.00016  -3.09929
   D46       -1.04556   0.00000  -0.00014  -0.00006  -0.00020  -1.04576
   D47       -1.03902   0.00000  -0.00004  -0.00006  -0.00010  -1.03911
   D48        1.08503   0.00000  -0.00006  -0.00005  -0.00011   1.08492
   D49        3.13861   0.00000  -0.00009  -0.00006  -0.00016   3.13846
   D50       -3.12893   0.00000  -0.00005  -0.00005  -0.00010  -3.12903
   D51       -1.00488   0.00000  -0.00006  -0.00005  -0.00011  -1.00500
   D52        1.04870   0.00000  -0.00010  -0.00006  -0.00016   1.04854
   D53       -1.06952   0.00000  -0.00002   0.00007   0.00004  -1.06948
   D54        1.05399   0.00000   0.00004   0.00006   0.00010   1.05410
   D55        3.13104   0.00000   0.00002   0.00006   0.00008   3.13112
   D56        3.08317   0.00000  -0.00001   0.00005   0.00004   3.08321
   D57       -1.07650   0.00000   0.00006   0.00005   0.00010  -1.07640
   D58        1.00054   0.00000   0.00004   0.00004   0.00008   1.00063
   D59        1.04793   0.00000   0.00005   0.00006   0.00010   1.04803
   D60       -3.11174   0.00000   0.00011   0.00005   0.00016  -3.11158
   D61       -1.03469   0.00000   0.00009   0.00005   0.00014  -1.03455
   D62       -0.87581  -0.00001   0.00002   0.00028   0.00029  -0.87552
   D63        2.22333  -0.00001   0.00010   0.00035   0.00045   2.22378
   D64       -3.02090   0.00000  -0.00007   0.00027   0.00020  -3.02070
   D65        0.07824   0.00000   0.00001   0.00034   0.00036   0.07860
   D66        1.21472  -0.00001  -0.00005   0.00029   0.00024   1.21496
   D67       -1.96932  -0.00001   0.00003   0.00036   0.00039  -1.96893
   D68        2.93839   0.00000   0.00094   0.00044   0.00138   2.93977
   D69       -0.15842   0.00000   0.00085   0.00037   0.00122  -0.15720
   D70       -2.95299   0.00001  -0.00092  -0.00039  -0.00131  -2.95430
   D71        0.14515   0.00001  -0.00083  -0.00033  -0.00116   0.14399
   D72        0.02974  -0.00002  -0.00049  -0.00056  -0.00106   0.02869
   D73       -0.12264  -0.00001   0.00045  -0.00011   0.00034  -0.12230
   D74        2.38647   0.00000  -0.00099  -0.00044  -0.00143   2.38504
   D75       -1.04572   0.00000  -0.00001  -0.00003  -0.00005  -1.04576
   D76        1.07758   0.00000  -0.00008  -0.00006  -0.00014   1.07744
   D77        3.09993   0.00000  -0.00004  -0.00004  -0.00008   3.09985
   D78       -3.13454   0.00000   0.00002  -0.00003   0.00000  -3.13454
   D79       -1.01124   0.00000  -0.00005  -0.00005  -0.00009  -1.01134
   D80        1.01110   0.00000  -0.00001  -0.00003  -0.00004   1.01107
   D81        1.06260   0.00000  -0.00001  -0.00003  -0.00004   1.06256
   D82       -3.09728   0.00000  -0.00008  -0.00005  -0.00013  -3.09741
   D83       -1.07494   0.00000  -0.00005  -0.00003  -0.00007  -1.07501
   D84       -0.07751   0.00000   0.00132   0.00053   0.00184  -0.07567
   D85        3.04279   0.00000   0.00098   0.00043   0.00142   3.04421
   D86       -2.19884   0.00000   0.00139   0.00055   0.00193  -2.19691
   D87        0.92146   0.00000   0.00106   0.00045   0.00150   0.92297
   D88        2.05696   0.00000   0.00135   0.00053   0.00188   2.05885
   D89       -1.10592   0.00000   0.00102   0.00044   0.00146  -1.10446
   D90        3.11823   0.00000  -0.00032  -0.00008  -0.00040   3.11783
   D91        0.01072   0.00000  -0.00023  -0.00007  -0.00030   0.01042
   D92       -0.00477   0.00000  -0.00003   0.00001  -0.00003  -0.00480
   D93       -3.11228   0.00000   0.00006   0.00001   0.00007  -3.11221
   D94       -3.11911   0.00000   0.00027   0.00013   0.00040  -3.11871
   D95       -0.00643   0.00000   0.00027   0.00004   0.00031  -0.00612
   D96        0.00642   0.00000   0.00002   0.00006   0.00008   0.00650
   D97        3.11910   0.00000   0.00002  -0.00003  -0.00001   3.11909
   D98        0.00137   0.00000   0.00004  -0.00007  -0.00003   0.00134
   D99       -2.90865   0.00000   0.00028  -0.00002   0.00026  -2.90839
   D100       3.11181   0.00000  -0.00005  -0.00007  -0.00012   3.11169
   D101       0.20179   0.00000   0.00019  -0.00002   0.00017   0.20196
   D102      -0.00592   0.00000   0.00000  -0.00010  -0.00010  -0.00602
   D103       3.09499   0.00000   0.00006  -0.00008  -0.00002   3.09496
   D104      -3.11849   0.00000   0.00000  -0.00001  -0.00001  -3.11850
   D105      -0.01758   0.00000   0.00006   0.00001   0.00006  -0.01751
   D106       0.00281   0.00000  -0.00002   0.00011   0.00008   0.00289
   D107       2.90925   0.00001  -0.00023   0.00005  -0.00018   2.90907
   D108      -3.09796   0.00000  -0.00009   0.00008   0.00000  -3.09796
   D109      -0.19151   0.00000  -0.00029   0.00003  -0.00026  -0.19178
   D110      -0.58011   0.00001   0.00037  -0.00010   0.00027  -0.57983
   D111      -2.10547   0.00001   0.00035  -0.00007   0.00028  -2.10519
   D112       1.06785  -0.00001   0.00049  -0.00021   0.00028   1.06813
   D113       2.69916   0.00000   0.00037  -0.00014   0.00023   2.69939
   D114       2.83962   0.00001   0.00064  -0.00004   0.00060   2.84022
   D115       1.31426   0.00001   0.00062  -0.00001   0.00061   1.31487
   D116      -1.79561  -0.00001   0.00076  -0.00015   0.00061  -1.79500
   D117      -0.16430  -0.00001   0.00064  -0.00008   0.00056  -0.16374
   D118      -1.05896   0.00000  -0.00003   0.00002  -0.00001  -1.05897
   D119       3.09863   0.00000   0.00005   0.00003   0.00008   3.09871
   D120       1.07448   0.00000   0.00004   0.00002   0.00006   1.07454
   D121       1.04977   0.00000  -0.00003   0.00002  -0.00001   1.04976
   D122      -1.07583   0.00000   0.00005   0.00003   0.00008  -1.07574
   D123      -3.09997   0.00000   0.00004   0.00003   0.00006  -3.09991
   D124      -3.14101   0.00000  -0.00006   0.00003  -0.00003  -3.14103
   D125       1.01658   0.00000   0.00003   0.00004   0.00007   1.01665
   D126      -1.00757   0.00000   0.00001   0.00004   0.00005  -1.00752
   D127       0.29311   0.00000  -0.00025  -0.00016  -0.00041   0.29270
   D128      -2.83721   0.00001   0.00001   0.00014   0.00015  -2.83707
   D129       2.41575   0.00000  -0.00033  -0.00016  -0.00049   2.41525
   D130      -0.71458   0.00000  -0.00007   0.00014   0.00006  -0.71452
   D131      -1.83300   0.00000  -0.00032  -0.00015  -0.00047  -1.83347
   D132       1.31986   0.00001  -0.00006   0.00014   0.00008   1.31994
   D133      -3.12306   0.00001   0.00031  -0.00004   0.00027  -3.12279
   D134       0.00787   0.00000   0.00023   0.00007   0.00030   0.00817
   D135       0.00882   0.00000   0.00009  -0.00030  -0.00021   0.00861
   D136       3.13976   0.00000   0.00001  -0.00019  -0.00018   3.13958
   D137       3.12522  -0.00001  -0.00027  -0.00001  -0.00028   3.12494
   D138      -0.00217  -0.00001  -0.00014  -0.00007  -0.00020  -0.00237
   D139      -0.00770   0.00000  -0.00007   0.00022   0.00015  -0.00755
   D140      -3.13508   0.00000   0.00006   0.00016   0.00022  -3.13486
   D141      -0.00672   0.00000  -0.00007   0.00027   0.00019  -0.00653
   D142       2.96265  -0.00001  -0.00007   0.00006  -0.00001   2.96264
   D143      -3.13860   0.00000   0.00000   0.00017   0.00017  -3.13843
   D144      -0.16922   0.00000   0.00001  -0.00004  -0.00004  -0.16926
   D145       0.00387   0.00000   0.00003  -0.00006  -0.00004   0.00384
   D146      -3.11001   0.00000  -0.00009  -0.00004  -0.00013  -3.11015
   D147       3.13124   0.00000  -0.00010  -0.00001  -0.00011   3.13113
   D148       0.01735   0.00000  -0.00022   0.00002  -0.00021   0.01715
   D149       0.00166   0.00000   0.00003  -0.00012  -0.00009   0.00156
   D150      -2.97151   0.00000  -0.00003   0.00007   0.00004  -2.97147
   D151       3.11551   0.00000   0.00015  -0.00014   0.00001   3.11552
   D152       0.14234   0.00000   0.00009   0.00005   0.00015   0.14249
   D153      -1.46235   0.00000  -0.00019   0.00011  -0.00008  -1.46243
   D154       0.19764  -0.00001  -0.00045  -0.00009  -0.00054   0.19710
   D155       1.70599   0.00000  -0.00073  -0.00001  -0.00074   1.70525
   D156      -3.10464   0.00002  -0.00050   0.00010  -0.00040  -3.10504
   D157       1.47603   0.00000  -0.00016  -0.00012  -0.00029   1.47575
   D158       3.13602  -0.00001  -0.00042  -0.00033  -0.00075   3.13527
   D159      -1.63881   0.00000  -0.00070  -0.00024  -0.00094  -1.63975
   D160      -0.16626   0.00001  -0.00047  -0.00014  -0.00061  -0.16686
   D161       0.09178   0.00002  -0.00001   0.00047   0.00046   0.09224
   D162      -2.49349   0.00000   0.00166   0.00077   0.00243  -2.49107
   D163       1.72590  -0.00001  -0.00205  -0.00101  -0.00306   1.72284
   D164       0.05807   0.00000  -0.00180  -0.00081  -0.00261   0.05547
   D165      -1.46220  -0.00001  -0.00154  -0.00089  -0.00243  -1.46463
   D166      -2.92462  -0.00002  -0.00176  -0.00099  -0.00276  -2.92738
   D167      -0.73537  -0.00001  -0.00014  -0.00065  -0.00079  -0.73616
   D168      -2.40319   0.00000   0.00011  -0.00044  -0.00033  -2.40352
   D169       2.35972  -0.00001   0.00037  -0.00052  -0.00016   2.35957
   D170       0.89730  -0.00002   0.00014  -0.00063  -0.00048   0.89681
   D171       0.81563  -0.00002   0.00025   0.00011   0.00035   0.81598
   D172      -2.34372  -0.00001   0.00011   0.00025   0.00036  -2.34336
   D173       0.10515   0.00000   0.00026   0.00000   0.00025   0.10540
   D174      -3.09057   0.00001   0.00029   0.00011   0.00040  -3.09016
   D175      -3.01937  -0.00001   0.00039  -0.00014   0.00024  -3.01912
   D176       0.06810   0.00000   0.00042  -0.00002   0.00040   0.06850
   D177      -1.16380   0.00000  -0.00086  -0.00048  -0.00134  -1.16513
   D178       0.88255   0.00000  -0.00085  -0.00045  -0.00130   0.88125
   D179       3.00979   0.00000  -0.00080  -0.00044  -0.00124   3.00855
   D180       1.96091   0.00000  -0.00098  -0.00035  -0.00133   1.95958
   D181      -2.27593   0.00000  -0.00097  -0.00032  -0.00129  -2.27722
   D182      -0.14869   0.00001  -0.00092  -0.00031  -0.00123  -0.14991
   D183       3.08915  -0.00002  -0.00034  -0.00014  -0.00048   3.08867
   D184       1.39675  -0.00002  -0.00068  -0.00014  -0.00082   1.39593
   D185      -1.60302  -0.00002  -0.00041  -0.00014  -0.00055  -1.60357
   D186      -0.14490  -0.00001  -0.00061  -0.00021  -0.00082  -0.14571
   D187      -1.36945   0.00000  -0.00042   0.00003  -0.00039  -1.36984
   D188       0.65625   0.00001  -0.00041   0.00003  -0.00038   0.65587
   D189       2.73083   0.00000  -0.00043   0.00001  -0.00041   2.73041
   D190       1.82614  -0.00001  -0.00045  -0.00009  -0.00054   1.82560
   D191      -2.43134   0.00000  -0.00044  -0.00009  -0.00053  -2.43187
   D192      -0.35676  -0.00001  -0.00046  -0.00010  -0.00057  -0.35733
   D193       0.74668   0.00000  -0.00020   0.00002  -0.00018   0.74650
   D194      -2.46893   0.00000  -0.00048   0.00016  -0.00032  -2.46925
   D195      -1.32850   0.00000  -0.00012  -0.00002  -0.00014  -1.32864
   D196       1.73907   0.00000  -0.00039   0.00012  -0.00027   1.73880
   D197       2.90020   0.00000  -0.00018   0.00005  -0.00013   2.90007
   D198      -0.31541   0.00000  -0.00046   0.00019  -0.00027  -0.31568
   D199       0.90445   0.00000   0.00011  -0.00010   0.00001   0.90447
   D200      -2.15812   0.00000   0.00040  -0.00024   0.00016  -2.15796
   D201       0.00320   0.00001   0.00003   0.00026   0.00029   0.00350
   D202      -2.90288   0.00001   0.00044  -0.00011   0.00034  -2.90254
   D203       3.06819   0.00001  -0.00026   0.00040   0.00014   3.06833
   D204       0.16211   0.00001   0.00016   0.00003   0.00019   0.16230
   D205       2.12010  -0.00001   0.00028   0.00008   0.00036   2.12046
   D206      -2.65104  -0.00001   0.00029   0.00008   0.00036  -2.65067
   D207       0.48150   0.00000   0.00019   0.00019   0.00038   0.48189
   D208      -1.16236   0.00000   0.00031   0.00013   0.00044  -1.16192
   D209      -2.49074   0.00000   0.00020   0.00032   0.00053  -2.49021
   D210      -0.40044   0.00001   0.00024   0.00033   0.00057  -0.39987
   D211       1.67625   0.00000   0.00023   0.00028   0.00051   1.67676
   D212       0.88318   0.00000   0.00061  -0.00004   0.00057   0.88374
   D213       2.97348   0.00001   0.00065  -0.00003   0.00061   2.97409
   D214      -1.23302   0.00000   0.00063  -0.00008   0.00055  -1.23247
         Item               Value     Threshold  Converged?
 Maximum Force            0.000093     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.008217     0.001800     NO 
 RMS     Displacement     0.001734     0.001200     NO 
 Predicted change in Energy=-3.149307D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.823818   -2.722341   -3.549638
      2          6           0       -3.155654   -1.324814   -3.620044
      3          6           0       -1.924911   -1.190643   -2.765558
      4          6           0       -1.587955   -0.305149   -1.752586
      5          7           0       -0.808964   -2.033353   -2.893923
      6          6           0        0.142251   -1.641546   -1.983589
      7          7           0       -0.295265   -0.591697   -1.272140
      8          6           0       -5.099793   -1.098863   -0.170416
      9          6           0       -5.825312   -0.066775    0.720857
     10          6           0       -5.269695    1.369451    0.554238
     11          6           0       -3.796679    1.437593    0.951053
     12          8           0       -3.407471    0.955193    2.067846
     13          8           0       -2.951457    1.970035    0.066377
     14          6           0       -2.002347   -4.241085    3.032066
     15          6           0       -0.684146   -3.870733    3.743527
     16          6           0        0.072880   -2.764562    3.056231
     17          6           0       -0.134613   -2.065558    1.876591
     18          7           0        1.238026   -2.199230    3.602568
     19          6           0        1.680851   -1.201874    2.768221
     20          7           0        0.869638   -1.095218    1.706495
     21          6           0        4.975481   -3.708229   -1.375175
     22          6           0        5.304960   -2.352384   -2.035613
     23          6           0        4.296818   -1.290930   -1.686666
     24          6           0        3.341378   -1.216038   -0.683374
     25          7           0        4.147663   -0.095830   -2.407839
     26          6           0        3.129820    0.638416   -1.840879
     27          7           0        2.620350   -0.017870   -0.791964
     28          1           0       -4.726904   -2.742337   -4.170822
     29          1           0       -4.110991   -2.967017   -2.520943
     30          1           0       -3.156616   -3.514720   -3.916522
     31          1           0       -3.871801   -0.562661   -3.294661
     32          1           0       -2.911737   -1.093709   -4.668215
     33          1           0       -2.183858    0.493785   -1.334814
     34          1           0       -0.727137   -2.807940   -3.539263
     35          1           0        1.100692   -2.121781   -1.876231
     36          1           0       -4.032490   -1.148910    0.078622
     37          1           0       -5.193173   -0.832777   -1.232965
     38          1           0       -5.528362   -2.101196   -0.035053
     39          1           0       -6.898948   -0.064433    0.484411
     40          1           0       -5.720472   -0.355695    1.773817
     41          1           0       -5.378941    1.719490   -0.478762
     42          1           0       -5.834945    2.051242    1.205445
     43          1           0       -2.679046   -3.379982    2.982059
     44          1           0       -2.512971   -5.042807    3.576986
     45          1           0       -1.817122   -4.594558    2.009969
     46          1           0       -0.909483   -3.565774    4.776619
     47          1           0       -0.046303   -4.765181    3.815238
     48          1           0       -0.936708   -2.170160    1.165378
     49          1           0        1.663397   -2.466806    4.481110
     50          1           0        2.533043   -0.571665    2.961886
     51          1           0        4.971405   -3.626708   -0.281431
     52          1           0        3.994539   -4.078812   -1.696418
     53          1           0        5.727293   -4.456964   -1.648424
     54          1           0        5.344068   -2.479618   -3.127645
     55          1           0        6.310850   -2.032469   -1.725245
     56          1           0        3.119604   -1.931939    0.090604
     57          1           0        4.690093    0.174345   -3.218617
     58          1           0        2.777453    1.589539   -2.205981
     59          8           0       -0.830711    1.284601    1.128492
     60          1           0       -1.276721    0.936225    1.933219
     61          1           0       -1.678543    1.673148    0.579494
     62          6           0        2.773693    2.715378    1.612642
     63          8           0        2.165886    1.602477    1.623628
     64          7           0        2.148545    3.878962    1.267509
     65          6           0        0.706714    3.971800    1.006653
     66          6           0        0.299799    3.460761   -0.382759
     67          8           0        0.811763    2.384054   -0.841994
     68          7           0       -0.665149    4.149150   -1.022014
     69          1           0        0.169397    3.317472    1.705991
     70          1           0        0.387349    5.006217    1.168363
     71          1           0        2.697136    4.729897    1.233416
     72          1           0       -1.063715    4.959379   -0.558598
     73          6           0       -1.378878    3.647348   -2.213220
     74          1           0       -1.566924    4.474870   -2.904589
     75          1           0       -0.757189    2.895343   -2.702803
     76          1           0       -2.321086    3.186786   -1.893781
     77          6           0        4.234556    2.811424    2.008583
     78          1           0        4.332505    2.579231    3.075779
     79          1           0        4.806720    2.061458    1.453571
     80          1           0        4.666367    3.800898    1.827862
     81         12           0        0.817491    0.529011    0.279120
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974189      0.0737804      0.0668440
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.8956084636 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32551 LenP2D=  116694.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000152   -0.000012    0.000295 Ang=   0.04 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347712     A.U. after    8 cycles
            NFock=  8  Conv=0.55D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32551 LenP2D=  116694.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000003563   -0.000008580   -0.000001629
      3        6          -0.000004091    0.000026121   -0.000001628
      4        6          -0.000000271   -0.000012479   -0.000003424
      5        7           0.000009511   -0.000012676    0.000022797
      6        6          -0.000011944   -0.000009605   -0.000012762
      7        7          -0.000028458    0.000005521    0.000023123
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000012853   -0.000001281    0.000004319
     10        6          -0.000003964   -0.000004386    0.000003586
     11        6           0.000028093   -0.000007071    0.000025131
     12        8          -0.000012706    0.000025658   -0.000054343
     13        8          -0.000010981    0.000004826   -0.000019802
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000001227    0.000003226    0.000000516
     16        6          -0.000009442    0.000004180    0.000003510
     17        6           0.000003600    0.000007968   -0.000005350
     18        7           0.000019798   -0.000019413    0.000002745
     19        6          -0.000001751    0.000017465   -0.000006418
     20        7          -0.000020037    0.000021482   -0.000001595
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000005135   -0.000008364    0.000009357
     23        6          -0.000014661    0.000033237   -0.000010593
     24        6           0.000021891   -0.000017728   -0.000002199
     25        7          -0.000015094   -0.000035224    0.000006181
     26        6           0.000016943    0.000009463    0.000024789
     27        7           0.000026681    0.000028593    0.000014646
     28        1          -0.000000518   -0.000000275   -0.000000233
     29        1          -0.000000193    0.000000292    0.000000425
     30        1           0.000000929   -0.000000883   -0.000000226
     31        1           0.000002103   -0.000000076   -0.000001985
     32        1          -0.000000627    0.000002414   -0.000000041
     33        1           0.000009035    0.000003973   -0.000007463
     34        1           0.000000869    0.000000441    0.000000453
     35        1          -0.000001374    0.000002779   -0.000010300
     36        1          -0.000000708   -0.000000418   -0.000000578
     37        1           0.000000419    0.000000855    0.000000737
     38        1          -0.000000121   -0.000001716   -0.000000822
     39        1          -0.000003926   -0.000002498   -0.000000475
     40        1          -0.000002337    0.000003078   -0.000000597
     41        1           0.000000176    0.000001463   -0.000002203
     42        1          -0.000003147    0.000002267   -0.000002315
     43        1           0.000000389    0.000000622   -0.000000045
     44        1          -0.000001169    0.000001548    0.000001548
     45        1           0.000000333    0.000001274   -0.000000019
     46        1           0.000002082    0.000001914   -0.000000277
     47        1          -0.000004423    0.000000724   -0.000000510
     48        1           0.000005149   -0.000003960    0.000002215
     49        1          -0.000003991   -0.000000940   -0.000001765
     50        1           0.000001504   -0.000008112    0.000009181
     51        1           0.000000439   -0.000000302    0.000000815
     52        1          -0.000000808   -0.000000973   -0.000000137
     53        1           0.000001314   -0.000000461   -0.000001426
     54        1           0.000002444   -0.000003193   -0.000000509
     55        1          -0.000003077    0.000006970   -0.000001338
     56        1           0.000001188   -0.000005789   -0.000004064
     57        1           0.000004663    0.000001636   -0.000002606
     58        1          -0.000008179   -0.000002483   -0.000015819
     59        8           0.000053648    0.000075593    0.000009351
     60        1          -0.000084222   -0.000058481    0.000072369
     61        1           0.000002911   -0.000018370   -0.000025347
     62        6           0.000032635    0.000075337    0.000001328
     63        8          -0.000021953   -0.000060107   -0.000010921
     64        7          -0.000016095   -0.000041343   -0.000019927
     65        6           0.000012886    0.000004224    0.000013854
     66        6          -0.000000397    0.000024260    0.000031115
     67        8          -0.000012418   -0.000024465    0.000016200
     68        7          -0.000013191    0.000009832   -0.000016062
     69        1          -0.000001354    0.000002902    0.000001867
     70        1          -0.000001972   -0.000005312   -0.000008451
     71        1           0.000000218   -0.000000887    0.000010901
     72        1           0.000010755   -0.000004396    0.000003759
     73        6           0.000007908   -0.000013990    0.000013262
     74        1           0.000000339   -0.000000696    0.000000697
     75        1          -0.000002079    0.000004465   -0.000002108
     76        1           0.000003070   -0.000000374   -0.000005739
     77        6          -0.000007881   -0.000002071    0.000009572
     78        1           0.000000338   -0.000000825   -0.000002049
     79        1          -0.000002464   -0.000001412    0.000002289
     80        1          -0.000001558   -0.000000778   -0.000005397
     81       12           0.000040460   -0.000020510   -0.000068513
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000084222 RMS     0.000016920

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000086128 RMS     0.000009386
 Search for a local minimum.
 Step number  21 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21
 DE= -4.28D-07 DEPred=-3.15D-07 R= 1.36D+00
 Trust test= 1.36D+00 RLast= 1.37D-02 DXMaxT set to 4.41D-01
 ITU=  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  0  1 -1  1
 ITU=  0
     Eigenvalues ---    0.00109   0.00228   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00250   0.00337   0.00359   0.00415   0.00520
     Eigenvalues ---    0.00540   0.00637   0.00692   0.00758   0.00903
     Eigenvalues ---    0.00944   0.00999   0.01141   0.01270   0.01319
     Eigenvalues ---    0.01361   0.01372   0.01379   0.01477   0.01499
     Eigenvalues ---    0.01577   0.01637   0.01799   0.01827   0.01835
     Eigenvalues ---    0.01871   0.01906   0.01925   0.02017   0.02081
     Eigenvalues ---    0.02118   0.02158   0.02211   0.02260   0.02273
     Eigenvalues ---    0.02362   0.02476   0.02643   0.02655   0.02959
     Eigenvalues ---    0.02995   0.03391   0.03583   0.03797   0.03999
     Eigenvalues ---    0.04052   0.04167   0.04296   0.04617   0.04740
     Eigenvalues ---    0.04949   0.05165   0.05345   0.05369   0.05377
     Eigenvalues ---    0.05391   0.05397   0.05444   0.05453   0.05472
     Eigenvalues ---    0.05512   0.05514   0.05532   0.05645   0.05879
     Eigenvalues ---    0.06110   0.06701   0.06905   0.06915   0.07311
     Eigenvalues ---    0.07449   0.07483   0.07655   0.07772   0.08116
     Eigenvalues ---    0.08276   0.08741   0.09104   0.09298   0.09313
     Eigenvalues ---    0.09483   0.09610   0.09734   0.10077   0.10516
     Eigenvalues ---    0.11082   0.11401   0.11941   0.12326   0.12647
     Eigenvalues ---    0.12808   0.12933   0.12982   0.13073   0.14249
     Eigenvalues ---    0.15045   0.15487   0.15764   0.15955   0.15979
     Eigenvalues ---    0.15987   0.15990   0.15992   0.15995   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16004   0.16009   0.16012
     Eigenvalues ---    0.16016   0.16022   0.16045   0.16073   0.16241
     Eigenvalues ---    0.16561   0.17637   0.19540   0.20875   0.21280
     Eigenvalues ---    0.21645   0.21854   0.22045   0.22158   0.22433
     Eigenvalues ---    0.22750   0.22994   0.23204   0.23561   0.23724
     Eigenvalues ---    0.23899   0.24315   0.24527   0.24624   0.24726
     Eigenvalues ---    0.24986   0.25163   0.25907   0.27306   0.27737
     Eigenvalues ---    0.28025   0.28107   0.28155   0.28347   0.29526
     Eigenvalues ---    0.30500   0.30680   0.31417   0.31635   0.31723
     Eigenvalues ---    0.33258   0.33603   0.33631   0.33643   0.33692
     Eigenvalues ---    0.33698   0.33758   0.33768   0.33799   0.33806
     Eigenvalues ---    0.33880   0.33977   0.33982   0.34019   0.34031
     Eigenvalues ---    0.34045   0.34061   0.34077   0.34094   0.34102
     Eigenvalues ---    0.34129   0.34165   0.34174   0.34175   0.34228
     Eigenvalues ---    0.34256   0.34274   0.34278   0.34296   0.34577
     Eigenvalues ---    0.34813   0.35155   0.35897   0.36224   0.36296
     Eigenvalues ---    0.36314   0.36333   0.36379   0.36774   0.39024
     Eigenvalues ---    0.39451   0.39974   0.42480   0.42690   0.42914
     Eigenvalues ---    0.45160   0.45231   0.45311   0.45521   0.45580
     Eigenvalues ---    0.45604   0.45625   0.45705   0.48649   0.48785
     Eigenvalues ---    0.48862   0.49142   0.49848   0.54719   0.54948
     Eigenvalues ---    0.55369   0.55846   0.56628   0.71114   0.71386
     Eigenvalues ---    0.749021000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-9.84712526D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.31327    0.29353   -1.05532    0.17558    0.27295
 Iteration  1 RMS(Cart)=  0.00116311 RMS(Int)=  0.00000051
 Iteration  2 RMS(Cart)=  0.00000137 RMS(Int)=  0.00000023
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000023
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00000   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00000   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387   0.00000   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00000   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722   0.00000   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478   0.00000   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00000   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729   0.00000   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00001   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93028   0.00000  -0.00001   0.00000  -0.00001   2.93027
    R2        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
    R3        2.07056   0.00000   0.00000   0.00000   0.00000   2.07056
    R4        2.07666   0.00000   0.00000   0.00000   0.00001   2.07667
    R5        2.84269  -0.00001  -0.00001   0.00001   0.00000   2.84269
    R6        2.06976   0.00000   0.00000   0.00000   0.00000   2.06976
    R7        2.08004   0.00000   0.00000   0.00000   0.00000   2.08004
    R8        2.62104   0.00001   0.00000   0.00001   0.00000   2.62104
    R9        2.65369   0.00000   0.00001   0.00000   0.00001   2.65369
   R10        2.66175  -0.00001  -0.00002  -0.00001  -0.00002   2.66173
   R11        2.04224   0.00000   0.00000  -0.00001   0.00000   2.04224
   R12        2.59590   0.00000  -0.00002   0.00002   0.00000   2.59590
   R13        1.91147   0.00000   0.00000   0.00000   0.00000   1.91147
   R14        2.53517  -0.00002   0.00000  -0.00003  -0.00003   2.53513
   R15        2.03596   0.00000  -0.00001   0.00000   0.00000   2.03596
   R16        4.18335   0.00002   0.00015   0.00024   0.00039   4.18375
   R17        2.91897   0.00000  -0.00002   0.00000  -0.00003   2.91894
   R18        2.07325   0.00000   0.00000   0.00000   0.00000   2.07325
   R19        2.07744   0.00000   0.00001   0.00000   0.00001   2.07745
   R20        2.07583   0.00000   0.00000   0.00000   0.00000   2.07584
   R21        2.92707  -0.00001   0.00002  -0.00002   0.00000   2.92708
   R22        2.07750   0.00000   0.00000   0.00001   0.00001   2.07751
   R23        2.07284   0.00000   0.00001   0.00000   0.00001   2.07285
   R24        2.88571   0.00000  -0.00003   0.00002  -0.00001   2.88570
   R25        2.07143   0.00000  -0.00001   0.00000  -0.00001   2.07142
   R26        2.07734   0.00000   0.00000   0.00000   0.00000   2.07734
   R27        2.41369   0.00002   0.00009   0.00009   0.00018   2.41387
   R28        2.52160  -0.00001  -0.00002  -0.00010  -0.00011   2.52148
   R29        4.03472  -0.00001  -0.00283  -0.00253  -0.00536   4.02936
   R30        2.65353   0.00000   0.00096   0.00085   0.00181   2.65533
   R31        2.91594   0.00000   0.00000   0.00000   0.00000   2.91593
   R32        2.07175   0.00000   0.00000   0.00000   0.00000   2.07175
   R33        2.07046   0.00000   0.00000   0.00000   0.00000   2.07047
   R34        2.07348   0.00000   0.00000   0.00000   0.00000   2.07348
   R35        2.84658   0.00001  -0.00002   0.00000  -0.00001   2.84657
   R36        2.07961   0.00000   0.00000   0.00000   0.00000   2.07961
   R37        2.08043   0.00000   0.00000   0.00000   0.00000   2.08043
   R38        2.62067   0.00000  -0.00005   0.00001  -0.00004   2.62063
   R39        2.65616   0.00002   0.00004   0.00001   0.00005   2.65621
   R40        2.65842   0.00000   0.00001  -0.00002  -0.00001   2.65840
   R41        2.03540   0.00000  -0.00002   0.00000  -0.00002   2.03539
   R42        2.59584  -0.00001  -0.00005   0.00001  -0.00005   2.59580
   R43        1.91262   0.00000   0.00000   0.00000   0.00000   1.91262
   R44        2.53301  -0.00001   0.00002  -0.00001   0.00001   2.53302
   R45        2.03609   0.00000  -0.00001   0.00001   0.00000   2.03608
   R46        4.08733   0.00002  -0.00012   0.00022   0.00010   4.08743
   R47        2.91720   0.00001   0.00001   0.00000   0.00001   2.91721
   R48        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
   R49        2.07248   0.00000   0.00000   0.00000   0.00000   2.07249
   R50        2.07051   0.00000   0.00000   0.00000   0.00000   2.07051
   R51        2.84390   0.00000   0.00000   0.00000   0.00000   2.84389
   R52        2.07891   0.00000   0.00000   0.00000   0.00000   2.07892
   R53        2.07912   0.00000  -0.00001   0.00000  -0.00001   2.07911
   R54        2.62194  -0.00001  -0.00005   0.00001  -0.00004   2.62189
   R55        2.65276   0.00003   0.00007   0.00001   0.00008   2.65284
   R56        2.65052  -0.00001   0.00000  -0.00002  -0.00002   2.65051
   R57        2.03595   0.00000  -0.00001   0.00000   0.00000   2.03594
   R58        2.60245  -0.00002  -0.00007   0.00000  -0.00007   2.60238
   R59        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R60        2.52863   0.00000   0.00003  -0.00001   0.00002   2.52865
   R61        2.03714   0.00000  -0.00002   0.00000  -0.00001   2.03712
   R62        4.09535   0.00004  -0.00044   0.00028  -0.00016   4.09519
   R63        1.85912  -0.00002   0.00009   0.00006   0.00015   1.85927
   R64        2.04509  -0.00001  -0.00036  -0.00041  -0.00076   2.04432
   R65        3.78366   0.00001  -0.00001   0.00015   0.00014   3.78381
   R66        2.39638  -0.00003   0.00000  -0.00002  -0.00002   2.39636
   R67        2.57991   0.00003   0.00002   0.00003   0.00004   2.57996
   R68        2.86598  -0.00001  -0.00001  -0.00001  -0.00002   2.86597
   R69        4.13077   0.00000   0.00059  -0.00033   0.00026   4.13103
   R70        2.77445  -0.00001   0.00003   0.00000   0.00003   2.77448
   R71        1.91433   0.00000   0.00000   0.00000   0.00000   1.91433
   R72        2.90133   0.00001   0.00003   0.00001   0.00004   2.90137
   R73        2.07520   0.00000   0.00000   0.00001   0.00001   2.07521
   R74        2.06851   0.00001   0.00001   0.00000   0.00001   2.06852
   R75        2.41434  -0.00002  -0.00002   0.00000  -0.00002   2.41432
   R76        2.54493   0.00000   0.00000   0.00000   0.00000   2.54493
   R77        4.09601   0.00003  -0.00001  -0.00025  -0.00026   4.09575
   R78        1.91794   0.00000   0.00002  -0.00001   0.00001   1.91795
   R79        2.79027   0.00000   0.00002   0.00002   0.00004   2.79031
   R80        2.06849   0.00000   0.00001  -0.00001   0.00000   2.06849
   R81        2.06292   0.00000  -0.00001   0.00000  -0.00001   2.06291
   R82        2.07174   0.00000  -0.00002   0.00001   0.00000   2.07174
   R83        2.07217   0.00000   0.00001   0.00000   0.00002   2.07219
   R84        2.06824   0.00000  -0.00001   0.00000  -0.00001   2.06823
   R85        2.06852   0.00000   0.00001   0.00000   0.00001   2.06853
    A1        1.92375   0.00000   0.00001  -0.00001   0.00001   1.92376
    A2        1.93566   0.00000   0.00001   0.00000   0.00002   1.93567
    A3        1.95312   0.00000   0.00000   0.00001   0.00000   1.95313
    A4        1.88810   0.00000  -0.00001   0.00000  -0.00001   1.88808
    A5        1.87321   0.00000  -0.00002  -0.00001  -0.00003   1.87318
    A6        1.88763   0.00000   0.00000   0.00001   0.00001   1.88764
    A7        1.99011   0.00000  -0.00001   0.00003   0.00003   1.99014
    A8        1.90913   0.00000   0.00001  -0.00001   0.00000   1.90913
    A9        1.90493   0.00000  -0.00001  -0.00001  -0.00002   1.90491
   A10        1.87983   0.00000  -0.00004   0.00000  -0.00004   1.87979
   A11        1.91866   0.00000   0.00003  -0.00002   0.00001   1.91867
   A12        1.85635   0.00000   0.00002   0.00000   0.00002   1.85637
   A13        2.30576  -0.00001  -0.00009   0.00000  -0.00009   2.30567
   A14        2.14686   0.00001   0.00008   0.00002   0.00010   2.14695
   A15        1.83053   0.00000   0.00001  -0.00002  -0.00001   1.83052
   A16        1.92005   0.00000   0.00000   0.00000   0.00000   1.92005
   A17        2.23997   0.00001   0.00005   0.00001   0.00005   2.24003
   A18        2.12302  -0.00001  -0.00005  -0.00001  -0.00006   2.12296
   A19        1.89498  -0.00001  -0.00003   0.00002   0.00000   1.89498
   A20        2.19217   0.00000   0.00004  -0.00003   0.00001   2.19218
   A21        2.19592   0.00000  -0.00001   0.00000  -0.00001   2.19590
   A22        1.92710   0.00001   0.00003  -0.00003   0.00000   1.92710
   A23        2.15904   0.00000   0.00002   0.00003   0.00004   2.15909
   A24        2.19703  -0.00001  -0.00005   0.00000  -0.00005   2.19698
   A25        1.85211   0.00001  -0.00002   0.00003   0.00001   1.85212
   A26        2.21099   0.00000   0.00008  -0.00001   0.00006   2.21105
   A27        2.21913   0.00000  -0.00007  -0.00001  -0.00008   2.21905
   A28        1.93525   0.00000   0.00003  -0.00001   0.00002   1.93526
   A29        1.93486   0.00000   0.00000   0.00000   0.00001   1.93487
   A30        1.93406   0.00000   0.00000  -0.00001  -0.00001   1.93406
   A31        1.88923   0.00000  -0.00004   0.00001  -0.00003   1.88920
   A32        1.88593   0.00000   0.00001   0.00000   0.00001   1.88594
   A33        1.88265   0.00000   0.00001   0.00000   0.00000   1.88265
   A34        1.97034   0.00000   0.00008  -0.00001   0.00007   1.97040
   A35        1.91349   0.00000  -0.00002   0.00002   0.00000   1.91349
   A36        1.91029   0.00000   0.00001  -0.00002  -0.00001   1.91028
   A37        1.90202   0.00000  -0.00005   0.00002  -0.00004   1.90198
   A38        1.88936   0.00000   0.00003  -0.00002   0.00001   1.88937
   A39        1.87587   0.00000  -0.00005   0.00001  -0.00004   1.87583
   A40        1.93846  -0.00001   0.00005   0.00001   0.00007   1.93853
   A41        1.94091   0.00000   0.00002   0.00000   0.00002   1.94092
   A42        1.90383   0.00000  -0.00007   0.00000  -0.00007   1.90376
   A43        1.90368   0.00000  -0.00001  -0.00001  -0.00002   1.90366
   A44        1.89061   0.00000  -0.00001   0.00000  -0.00001   1.89060
   A45        1.88490   0.00000   0.00002   0.00000   0.00002   1.88492
   A46        2.09936   0.00000  -0.00007  -0.00010  -0.00016   2.09920
   A47        2.04489  -0.00001  -0.00001   0.00005   0.00004   2.04493
   A48        2.13812   0.00002   0.00008   0.00005   0.00013   2.13825
   A49        1.82588  -0.00005   0.00012   0.00014   0.00026   1.82613
   A50        1.82097   0.00002  -0.00010  -0.00015  -0.00025   1.82072
   A51        1.93887   0.00000  -0.00002   0.00000  -0.00002   1.93885
   A52        1.92245   0.00000   0.00001   0.00000   0.00001   1.92246
   A53        1.94186   0.00000   0.00000  -0.00001   0.00000   1.94186
   A54        1.88574   0.00000  -0.00001   0.00000  -0.00001   1.88573
   A55        1.89098   0.00000   0.00001   0.00000   0.00001   1.89099
   A56        1.88204   0.00000   0.00000   0.00001   0.00001   1.88204
   A57        1.97709   0.00000  -0.00009   0.00001  -0.00008   1.97701
   A58        1.90120   0.00000   0.00000  -0.00001  -0.00001   1.90119
   A59        1.90708   0.00000   0.00003   0.00000   0.00003   1.90711
   A60        1.90470   0.00000  -0.00001   0.00000   0.00000   1.90470
   A61        1.91258   0.00000   0.00005   0.00000   0.00006   1.91264
   A62        1.85733   0.00000   0.00001   0.00000   0.00001   1.85734
   A63        2.32273   0.00000  -0.00006   0.00000  -0.00007   2.32267
   A64        2.13483   0.00001   0.00006  -0.00001   0.00006   2.13489
   A65        1.82547  -0.00001  -0.00001   0.00001   0.00000   1.82547
   A66        1.92166   0.00000   0.00002  -0.00002   0.00001   1.92167
   A67        2.24483   0.00001   0.00002   0.00002   0.00004   2.24487
   A68        2.11619  -0.00001  -0.00004  -0.00001  -0.00005   2.11614
   A69        1.89987   0.00000  -0.00001  -0.00001  -0.00002   1.89985
   A70        2.18885   0.00000   0.00003  -0.00001   0.00002   2.18887
   A71        2.19407   0.00000  -0.00002   0.00002   0.00000   2.19406
   A72        1.92174   0.00000   0.00002  -0.00001   0.00001   1.92175
   A73        2.17788   0.00001   0.00008   0.00000   0.00008   2.17796
   A74        2.18279  -0.00001  -0.00010   0.00000  -0.00010   2.18270
   A75        1.85602   0.00000  -0.00003   0.00002   0.00000   1.85602
   A76        2.19020   0.00002   0.00008   0.00001   0.00009   2.19030
   A77        2.21063  -0.00002  -0.00009  -0.00003  -0.00012   2.21052
   A78        1.94137   0.00000   0.00002  -0.00001   0.00001   1.94138
   A79        1.94160   0.00000  -0.00002   0.00001  -0.00001   1.94159
   A80        1.92522   0.00000   0.00001   0.00000   0.00000   1.92522
   A81        1.89009   0.00000   0.00000   0.00000   0.00000   1.89009
   A82        1.87763   0.00000   0.00000   0.00000  -0.00001   1.87762
   A83        1.88575   0.00000   0.00001   0.00000   0.00001   1.88576
   A84        1.95768  -0.00001  -0.00003  -0.00001  -0.00004   1.95764
   A85        1.90783   0.00000  -0.00001   0.00001   0.00000   1.90783
   A86        1.90692   0.00000   0.00002  -0.00001   0.00000   1.90692
   A87        1.91299   0.00000  -0.00004   0.00001  -0.00002   1.91297
   A88        1.91980   0.00001   0.00006   0.00000   0.00006   1.91986
   A89        1.85579   0.00000   0.00001   0.00000   0.00001   1.85580
   A90        2.30103   0.00000   0.00003   0.00000   0.00002   2.30105
   A91        2.15619   0.00000  -0.00001   0.00000  -0.00001   2.15618
   A92        1.82592   0.00000  -0.00002   0.00001  -0.00001   1.82591
   A93        1.92210   0.00000   0.00003  -0.00002   0.00001   1.92211
   A94        2.24639   0.00000   0.00000   0.00002   0.00002   2.24641
   A95        2.11465   0.00000  -0.00003   0.00000  -0.00003   2.11462
   A96        1.89751  -0.00001  -0.00001   0.00000  -0.00001   1.89750
   A97        2.19173   0.00000   0.00002  -0.00002   0.00000   2.19173
   A98        2.19385   0.00001  -0.00001   0.00002   0.00000   2.19385
   A99        1.92051   0.00000   0.00003  -0.00002   0.00001   1.92051
   A100       2.18042   0.00002   0.00009   0.00002   0.00011   2.18053
   A101       2.18190  -0.00002  -0.00012   0.00000  -0.00012   2.18178
   A102       1.85870   0.00001  -0.00003   0.00003   0.00000   1.85870
   A103       2.22051   0.00001   0.00021   0.00004   0.00025   2.22076
   A104       2.19001  -0.00002  -0.00020  -0.00007  -0.00026   2.18975
   A105       1.75882  -0.00005  -0.00042  -0.00036  -0.00078   1.75804
   A106       2.19759   0.00002   0.00025   0.00040   0.00065   2.19824
   A107       2.17146   0.00005  -0.00014  -0.00018  -0.00032   2.17114
   A108       2.09539   0.00009   0.00115   0.00094   0.00209   2.09748
   A109       2.13022   0.00000  -0.00003  -0.00004  -0.00007   2.13015
   A110       2.11180   0.00001  -0.00002   0.00004   0.00002   2.11182
   A111       2.04103  -0.00001   0.00004   0.00000   0.00005   2.04108
   A112       2.37649   0.00001  -0.00035   0.00000  -0.00035   2.37614
   A113       2.15137   0.00000   0.00000  -0.00002  -0.00002   2.15134
   A114       2.06743   0.00000   0.00002   0.00001   0.00002   2.06745
   A115       2.06318   0.00000   0.00000   0.00001   0.00001   2.06319
   A116       1.98234   0.00001   0.00014   0.00002   0.00016   1.98250
   A117       1.90677   0.00000  -0.00011   0.00001  -0.00011   1.90666
   A118       1.89656  -0.00001  -0.00002   0.00001  -0.00001   1.89655
   A119       1.82172  -0.00001   0.00000  -0.00002  -0.00002   1.82170
   A120       1.95079   0.00000  -0.00002   0.00001  -0.00001   1.95079
   A121       1.90312   0.00000   0.00001  -0.00003  -0.00002   1.90311
   A122       2.09393  -0.00001  -0.00006  -0.00002  -0.00008   2.09384
   A123       2.03681  -0.00001   0.00001   0.00000   0.00001   2.03682
   A124       2.14991   0.00002   0.00002   0.00003   0.00006   2.14997
   A125       2.13696   0.00002   0.00012   0.00015   0.00027   2.13723
   A126       2.06316  -0.00001  -0.00002   0.00001  -0.00002   2.06314
   A127       2.15985   0.00001   0.00001   0.00004   0.00005   2.15991
   A128       2.03739   0.00000  -0.00001   0.00002   0.00000   2.03739
   A129       1.91312   0.00000   0.00001   0.00002   0.00003   1.91314
   A130       1.89720   0.00000   0.00001  -0.00001   0.00001   1.89721
   A131       1.89983  -0.00001   0.00003  -0.00001   0.00003   1.89986
   A132       1.91278   0.00000   0.00005  -0.00001   0.00005   1.91283
   A133       1.93263   0.00000  -0.00003   0.00002  -0.00001   1.93262
   A134       1.90787   0.00000  -0.00008  -0.00002  -0.00010   1.90777
   A135       1.90362   0.00000  -0.00005   0.00002  -0.00003   1.90359
   A136       1.90474   0.00000  -0.00001   0.00000  -0.00001   1.90474
   A137       1.97592   0.00000   0.00005  -0.00002   0.00003   1.97594
   A138       1.87731   0.00000   0.00004   0.00000   0.00005   1.87736
   A139       1.89321   0.00000  -0.00005  -0.00001  -0.00006   1.89315
   A140       1.90653   0.00000   0.00003   0.00001   0.00003   1.90656
   A141       1.66533  -0.00001  -0.00025  -0.00015  -0.00039   1.66494
   A142       1.51485   0.00001   0.00004   0.00002   0.00006   1.51490
   A143       1.64540  -0.00002   0.00001  -0.00023  -0.00022   1.64517
   A144       1.64035  -0.00001   0.00005  -0.00006   0.00000   1.64034
   A145       1.68766   0.00000   0.00018   0.00000   0.00019   1.68785
   A146       1.59408   0.00000  -0.00002   0.00004   0.00001   1.59409
   A147       1.51877   0.00001  -0.00003   0.00011   0.00008   1.51885
   A148       1.48545   0.00001   0.00011   0.00009   0.00020   1.48565
   A149       1.53332  -0.00002  -0.00011   0.00007  -0.00003   1.53329
   A150       1.63237   0.00001  -0.00013   0.00013   0.00000   1.63237
   A151       1.46487   0.00002  -0.00006  -0.00007  -0.00013   1.46474
   A152       1.47011   0.00000   0.00022   0.00009   0.00031   1.47042
   A153       3.14657   0.00001   0.00002   0.00008   0.00010   3.14667
   A154       3.18410   0.00001  -0.00028  -0.00004  -0.00031   3.18378
   A155       3.30568  -0.00002  -0.00019  -0.00020  -0.00039   3.30528
   A156       3.16024  -0.00002   0.00005  -0.00021  -0.00016   3.16008
   A157       3.38560   0.00002   0.00078   0.00054   0.00132   3.38693
   A158       3.00396   0.00002   0.00012   0.00011   0.00023   3.00419
   A159       3.07089   0.00001  -0.00009  -0.00009  -0.00018   3.07071
   A160       3.28437   0.00000   0.00016   0.00002   0.00017   3.28454
    D1        3.11372   0.00000   0.00001   0.00001   0.00002   3.11374
    D2        1.00793   0.00000   0.00006  -0.00001   0.00005   1.00798
    D3       -1.01652   0.00000   0.00004   0.00000   0.00004  -1.01648
    D4        1.02321   0.00000   0.00001   0.00001   0.00002   1.02323
    D5       -1.08259   0.00000   0.00006  -0.00001   0.00005  -1.08254
    D6       -3.10704   0.00000   0.00003   0.00001   0.00004  -3.10700
    D7       -1.08633   0.00000  -0.00001   0.00000  -0.00001  -1.08634
    D8        3.09106   0.00000   0.00004  -0.00002   0.00002   3.09108
    D9        1.06661   0.00000   0.00002  -0.00001   0.00001   1.06662
   D10       -2.15533   0.00000  -0.00058  -0.00052  -0.00110  -2.15643
   D11        0.99658   0.00000  -0.00063  -0.00018  -0.00081   0.99578
   D12       -0.03325   0.00000  -0.00060  -0.00051  -0.00110  -0.03436
   D13        3.11866   0.00000  -0.00064  -0.00017  -0.00082   3.11785
   D14        1.98238   0.00000  -0.00058  -0.00052  -0.00110   1.98127
   D15       -1.14889   0.00000  -0.00063  -0.00018  -0.00081  -1.14971
   D16       -3.12900   0.00000   0.00007  -0.00001   0.00007  -3.12893
   D17        0.03072   0.00000   0.00024   0.00017   0.00041   0.03113
   D18        0.00364  -0.00001   0.00012  -0.00030  -0.00018   0.00345
   D19       -3.11983   0.00000   0.00028  -0.00012   0.00016  -3.11967
   D20        3.13135   0.00001  -0.00005   0.00017   0.00013   3.13148
   D21       -0.02576   0.00000  -0.00019  -0.00015  -0.00034  -0.02611
   D22       -0.00231   0.00001  -0.00008   0.00043   0.00035  -0.00196
   D23        3.12375   0.00000  -0.00023   0.00011  -0.00012   3.12363
   D24       -0.00363   0.00000  -0.00011   0.00005  -0.00006  -0.00368
   D25        3.09339   0.00000  -0.00027   0.00006  -0.00021   3.09318
   D26        3.12127   0.00000  -0.00026  -0.00011  -0.00037   3.12090
   D27       -0.06490   0.00000  -0.00042  -0.00010  -0.00052  -0.06542
   D28        0.00012  -0.00001   0.00002  -0.00042  -0.00041  -0.00028
   D29       -3.13698  -0.00001  -0.00003  -0.00027  -0.00030  -3.13728
   D30       -3.12590   0.00000   0.00016  -0.00010   0.00007  -3.12584
   D31        0.02018   0.00000   0.00012   0.00006   0.00018   0.02035
   D32        0.00210   0.00001   0.00006   0.00023   0.00028   0.00238
   D33       -3.09464   0.00000   0.00021   0.00022   0.00043  -3.09421
   D34        3.13908   0.00000   0.00010   0.00007   0.00017   3.13926
   D35        0.04234   0.00000   0.00026   0.00006   0.00032   0.04266
   D36        2.01570   0.00000   0.00071   0.00024   0.00096   2.01666
   D37       -2.58446   0.00000   0.00091   0.00026   0.00117  -2.58329
   D38        0.41436   0.00000   0.00076   0.00024   0.00100   0.41536
   D39       -1.05519  -0.00001   0.00081   0.00033   0.00114  -1.05405
   D40       -1.17963   0.00000   0.00052   0.00025   0.00077  -1.17885
   D41        0.50341   0.00000   0.00072   0.00026   0.00099   0.50439
   D42       -2.78096   0.00000   0.00056   0.00025   0.00081  -2.78015
   D43        2.03267  -0.00001   0.00061   0.00034   0.00095   2.03363
   D44        1.05986   0.00000  -0.00002  -0.00003  -0.00005   1.05980
   D45       -3.09929   0.00000  -0.00005   0.00000  -0.00005  -3.09935
   D46       -1.04576   0.00000  -0.00012   0.00001  -0.00010  -1.04586
   D47       -1.03911   0.00000   0.00001  -0.00004  -0.00003  -1.03915
   D48        1.08492   0.00000  -0.00002  -0.00001  -0.00003   1.08489
   D49        3.13846   0.00000  -0.00008   0.00000  -0.00008   3.13837
   D50       -3.12903   0.00000   0.00000  -0.00004  -0.00003  -3.12907
   D51       -1.00500   0.00000  -0.00003  -0.00001  -0.00004  -1.00503
   D52        1.04854   0.00000  -0.00009   0.00001  -0.00009   1.04845
   D53       -1.06948   0.00000   0.00003   0.00024   0.00027  -1.06921
   D54        1.05410   0.00000   0.00007   0.00023   0.00030   1.05440
   D55        3.13112   0.00000   0.00006   0.00023   0.00029   3.13141
   D56        3.08321   0.00000   0.00004   0.00021   0.00025   3.08346
   D57       -1.07640   0.00000   0.00009   0.00020   0.00028  -1.07612
   D58        1.00063   0.00000   0.00008   0.00019   0.00027   1.00090
   D59        1.04803   0.00000   0.00011   0.00020   0.00031   1.04834
   D60       -3.11158   0.00000   0.00016   0.00019   0.00034  -3.11123
   D61       -1.03455   0.00000   0.00015   0.00018   0.00033  -1.03422
   D62       -0.87552  -0.00001  -0.00025   0.00044   0.00019  -0.87533
   D63        2.22378  -0.00001  -0.00011   0.00040   0.00029   2.22407
   D64       -3.02070   0.00000  -0.00031   0.00045   0.00013  -3.02057
   D65        0.07860   0.00000  -0.00016   0.00040   0.00024   0.07884
   D66        1.21496   0.00000  -0.00032   0.00045   0.00013   1.21508
   D67       -1.96893  -0.00001  -0.00018   0.00041   0.00023  -1.96870
   D68        2.93977   0.00000   0.00069   0.00027   0.00095   2.94072
   D69       -0.15720   0.00000   0.00053   0.00031   0.00084  -0.15636
   D70       -2.95430   0.00001  -0.00059  -0.00022  -0.00081  -2.95510
   D71        0.14399   0.00001  -0.00044  -0.00027  -0.00070   0.14328
   D72        0.02869  -0.00001  -0.00067  -0.00028  -0.00095   0.02774
   D73       -0.12230  -0.00001  -0.00005   0.00009   0.00005  -0.12225
   D74        2.38504  -0.00001  -0.00073  -0.00012  -0.00085   2.38419
   D75       -1.04576   0.00000  -0.00001  -0.00001  -0.00003  -1.04579
   D76        1.07744   0.00000  -0.00008  -0.00001  -0.00009   1.07735
   D77        3.09985   0.00000  -0.00005  -0.00002  -0.00007   3.09978
   D78       -3.13454   0.00000   0.00000  -0.00001  -0.00001  -3.13455
   D79       -1.01134   0.00000  -0.00007  -0.00001  -0.00008  -1.01141
   D80        1.01107   0.00000  -0.00003  -0.00001  -0.00005   1.01102
   D81        1.06256   0.00000  -0.00001  -0.00001  -0.00002   1.06254
   D82       -3.09741   0.00000  -0.00008  -0.00001  -0.00009  -3.09751
   D83       -1.07501   0.00000  -0.00005  -0.00002  -0.00006  -1.07508
   D84       -0.07567   0.00000   0.00075   0.00038   0.00113  -0.07454
   D85        3.04421   0.00000   0.00047   0.00033   0.00079   3.04500
   D86       -2.19691   0.00000   0.00081   0.00039   0.00120  -2.19571
   D87        0.92297   0.00000   0.00053   0.00033   0.00086   0.92382
   D88        2.05885   0.00000   0.00077   0.00039   0.00116   2.06000
   D89       -1.10446   0.00000   0.00049   0.00033   0.00082  -1.10364
   D90        3.11783   0.00000  -0.00028  -0.00004  -0.00032   3.11751
   D91        0.01042   0.00000  -0.00019  -0.00003  -0.00022   0.01021
   D92       -0.00480   0.00000  -0.00003   0.00001  -0.00003  -0.00483
   D93       -3.11221   0.00000   0.00006   0.00002   0.00008  -3.11213
   D94       -3.11871   0.00000   0.00024  -0.00002   0.00022  -3.11849
   D95       -0.00612   0.00000   0.00017   0.00002   0.00018  -0.00593
   D96        0.00650   0.00000   0.00002  -0.00007  -0.00004   0.00646
   D97        3.11909   0.00000  -0.00005  -0.00003  -0.00007   3.11901
   D98        0.00134   0.00000   0.00003   0.00006   0.00008   0.00142
   D99       -2.90839   0.00000   0.00021   0.00003   0.00024  -2.90816
   D100       3.11169   0.00000  -0.00005   0.00004  -0.00001   3.11168
   D101       0.20196   0.00000   0.00012   0.00002   0.00014   0.20210
   D102      -0.00602   0.00000  -0.00001   0.00011   0.00010  -0.00593
   D103       3.09496   0.00000   0.00001   0.00001   0.00002   3.09498
   D104      -3.11850   0.00000   0.00006   0.00007   0.00013  -3.11837
   D105      -0.01751   0.00000   0.00008  -0.00003   0.00005  -0.01747
   D106       0.00289   0.00000  -0.00001  -0.00010  -0.00011   0.00278
   D107       2.90907   0.00000  -0.00016  -0.00006  -0.00023   2.90884
   D108      -3.09796   0.00000  -0.00003   0.00000  -0.00003  -3.09799
   D109      -0.19178   0.00000  -0.00019   0.00004  -0.00015  -0.19193
   D110      -0.57983   0.00001   0.00033  -0.00005   0.00028  -0.57955
   D111      -2.10519   0.00001   0.00031  -0.00006   0.00025  -2.10494
   D112       1.06813  -0.00001   0.00034  -0.00029   0.00005   1.06818
   D113       2.69939   0.00000   0.00021  -0.00016   0.00005   2.69944
   D114       2.84022   0.00001   0.00053  -0.00009   0.00044   2.84067
   D115       1.31487   0.00000   0.00051  -0.00010   0.00041   1.31528
   D116      -1.79500  -0.00001   0.00054  -0.00033   0.00021  -1.79479
   D117      -0.16374  -0.00001   0.00041  -0.00020   0.00021  -0.16353
   D118      -1.05897   0.00000   0.00000   0.00003   0.00004  -1.05893
   D119       3.09871   0.00000   0.00008   0.00001   0.00009   3.09880
   D120       1.07454   0.00000   0.00007   0.00001   0.00008   1.07463
   D121       1.04976   0.00000   0.00000   0.00003   0.00003   1.04979
   D122      -1.07574   0.00000   0.00008   0.00001   0.00009  -1.07566
   D123      -3.09991   0.00000   0.00007   0.00001   0.00008  -3.09983
   D124      -3.14103   0.00000  -0.00001   0.00004   0.00004  -3.14100
   D125       1.01665   0.00000   0.00007   0.00002   0.00009   1.01674
   D126      -1.00752   0.00000   0.00006   0.00002   0.00008  -1.00743
   D127       0.29270   0.00000   0.00005   0.00016   0.00021   0.29291
   D128      -2.83707   0.00000   0.00039  -0.00009   0.00030  -2.83677
   D129       2.41525   0.00000  -0.00001   0.00018   0.00016   2.41541
   D130      -0.71452   0.00000   0.00032  -0.00007   0.00026  -0.71426
   D131      -1.83347   0.00001   0.00001   0.00018   0.00019  -1.83328
   D132       1.31994   0.00001   0.00035  -0.00006   0.00028   1.32023
   D133      -3.12279   0.00001   0.00033   0.00015   0.00048  -3.12232
   D134       0.00817   0.00000   0.00023  -0.00007   0.00015   0.00833
   D135       0.00861   0.00001   0.00004   0.00036   0.00040   0.00901
   D136       3.13958   0.00000  -0.00007   0.00014   0.00007   3.13965
   D137       3.12494  -0.00001  -0.00029  -0.00008  -0.00037   3.12457
   D138      -0.00237   0.00000  -0.00019  -0.00002  -0.00021  -0.00258
   D139      -0.00755  -0.00001  -0.00003  -0.00026  -0.00030  -0.00784
   D140      -3.13486   0.00000   0.00007  -0.00021  -0.00014  -3.13500
   D141      -0.00653  -0.00001  -0.00003  -0.00032  -0.00035  -0.00688
   D142       2.96264  -0.00002  -0.00020  -0.00026  -0.00046   2.96218
   D143      -3.13843   0.00000   0.00006  -0.00012  -0.00006  -3.13849
   D144      -0.16926  -0.00001  -0.00010  -0.00006  -0.00016  -0.16942
   D145       0.00384   0.00000   0.00001   0.00008   0.00009   0.00393
   D146      -3.11015   0.00000  -0.00005   0.00008   0.00003  -3.11011
   D147       3.13113   0.00000  -0.00009   0.00002  -0.00007   3.13106
   D148       0.01715   0.00000  -0.00015   0.00003  -0.00013   0.01702
   D149       0.00156   0.00000   0.00001   0.00015   0.00016   0.00172
   D150      -2.97147   0.00000   0.00012   0.00008   0.00020  -2.97127
   D151       3.11552   0.00001   0.00008   0.00014   0.00022   3.11574
   D152       0.14249   0.00001   0.00019   0.00007   0.00026   0.14274
   D153      -1.46243   0.00000  -0.00021  -0.00016  -0.00037  -1.46280
   D154       0.19710  -0.00001  -0.00046  -0.00030  -0.00077   0.19633
   D155       1.70525   0.00001  -0.00050  -0.00018  -0.00068   1.70457
   D156      -3.10504   0.00001  -0.00027  -0.00010  -0.00037  -3.10541
   D157       1.47575   0.00000  -0.00038  -0.00008  -0.00046   1.47529
   D158       3.13527  -0.00001  -0.00063  -0.00023  -0.00085   3.13442
   D159      -1.63975   0.00001  -0.00066  -0.00010  -0.00077  -1.64052
   D160      -0.16686   0.00001  -0.00043  -0.00002  -0.00045  -0.16732
   D161       0.09224   0.00001   0.00044   0.00009   0.00053   0.09277
   D162      -2.49107  -0.00001   0.00104   0.00045   0.00148  -2.48958
   D163       1.72284  -0.00001  -0.00115  -0.00095  -0.00211   1.72073
   D164       0.05547   0.00000  -0.00091  -0.00080  -0.00171   0.05376
   D165      -1.46463  -0.00001  -0.00087  -0.00091  -0.00179  -1.46641
   D166      -2.92738  -0.00001  -0.00110  -0.00099  -0.00209  -2.92947
   D167      -0.73616  -0.00001  -0.00039  -0.00054  -0.00093  -0.73708
   D168      -2.40352   0.00000  -0.00014  -0.00039  -0.00053  -2.40405
   D169       2.35957  -0.00001  -0.00010  -0.00050  -0.00061   2.35896
   D170       0.89681  -0.00001  -0.00034  -0.00058  -0.00091   0.89590
   D171       0.81598  -0.00001   0.00041   0.00025   0.00066   0.81664
   D172      -2.34336  -0.00001   0.00033   0.00016   0.00049  -2.34287
   D173       0.10540   0.00000   0.00013  -0.00008   0.00006   0.10546
   D174      -3.09016   0.00001   0.00034  -0.00004   0.00030  -3.08986
   D175      -3.01912  -0.00001   0.00021   0.00001   0.00022  -3.01890
   D176       0.06850   0.00000   0.00042   0.00005   0.00046   0.06896
   D177      -1.16513   0.00000  -0.00036  -0.00017  -0.00052  -1.16566
   D178       0.88125   0.00000  -0.00034  -0.00015  -0.00049   0.88076
   D179       3.00855   0.00000  -0.00028  -0.00016  -0.00044   3.00811
   D180       1.95958   0.00000  -0.00043  -0.00025  -0.00068   1.95890
   D181      -2.27722   0.00000  -0.00042  -0.00024  -0.00065  -2.27787
   D182      -0.14991   0.00000  -0.00036  -0.00024  -0.00060  -0.15052
   D183       3.08867  -0.00002  -0.00069  -0.00025  -0.00094   3.08773
   D184       1.39593  -0.00002  -0.00087  -0.00024  -0.00111   1.39482
   D185      -1.60357  -0.00002  -0.00071  -0.00021  -0.00092  -1.60449
   D186      -0.14571   0.00000  -0.00074  -0.00029  -0.00103  -0.14674
   D187      -1.36984   0.00001  -0.00033   0.00002  -0.00030  -1.37015
   D188       0.65587   0.00001  -0.00032   0.00001  -0.00031   0.65556
   D189       2.73041   0.00000  -0.00039  -0.00001  -0.00040   2.73002
   D190       1.82560   0.00000  -0.00053  -0.00001  -0.00054   1.82506
   D191      -2.43187   0.00000  -0.00052  -0.00003  -0.00055  -2.43242
   D192      -0.35733  -0.00001  -0.00059  -0.00005  -0.00064  -0.35796
   D193       0.74650   0.00000  -0.00013   0.00012  -0.00001   0.74649
   D194      -2.46925   0.00001  -0.00050   0.00029  -0.00021  -2.46945
   D195      -1.32864   0.00000  -0.00006   0.00011   0.00005  -1.32859
   D196       1.73880   0.00000  -0.00044   0.00029  -0.00015   1.73865
   D197       2.90007   0.00000  -0.00007   0.00016   0.00009   2.90016
   D198      -0.31568   0.00001  -0.00044   0.00033  -0.00011  -0.31579
   D199       0.90447  -0.00001  -0.00002  -0.00023  -0.00026   0.90421
   D200      -2.15796  -0.00002   0.00038  -0.00042  -0.00004  -2.15800
   D201       0.00350   0.00000   0.00038   0.00015   0.00053   0.00402
   D202      -2.90254   0.00000   0.00052  -0.00019   0.00033  -2.90221
   D203       3.06833   0.00001  -0.00001   0.00032   0.00031   3.06864
   D204       0.16230   0.00000   0.00013  -0.00002   0.00011   0.16241
   D205       2.12046  -0.00001   0.00028   0.00012   0.00040   2.12086
   D206      -2.65067  -0.00001   0.00031   0.00014   0.00046  -2.65022
   D207       0.48189   0.00001   0.00028   0.00035   0.00063   0.48252
   D208      -1.16192   0.00000   0.00043   0.00023   0.00065  -1.16126
   D209      -2.49021   0.00000   0.00039   0.00030   0.00070  -2.48952
   D210      -0.39987   0.00001   0.00047   0.00030   0.00077  -0.39909
   D211       1.67676   0.00000   0.00041   0.00027   0.00067   1.67744
   D212       0.88374   0.00000   0.00053  -0.00003   0.00050   0.88425
   D213       2.97409   0.00000   0.00061  -0.00003   0.00058   2.97467
   D214      -1.23247   0.00000   0.00055  -0.00007   0.00048  -1.23198
         Item               Value     Threshold  Converged?
 Maximum Force            0.000086     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.005835     0.001800     NO 
 RMS     Displacement     0.001163     0.001200     YES
 Predicted change in Energy=-2.441160D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.824523   -2.720622   -3.550688
      2          6           0       -3.155621   -1.323419   -3.620389
      3          6           0       -1.925138   -1.190106   -2.765397
      4          6           0       -1.587788   -0.304327   -1.752803
      5          7           0       -0.809867   -2.033853   -2.892856
      6          6           0        0.141159   -1.642625   -1.982075
      7          7           0       -0.295632   -0.591869   -1.271551
      8          6           0       -5.100296   -1.096996   -0.171461
      9          6           0       -5.824953   -0.065399    0.721057
     10          6           0       -5.269037    1.370817    0.555337
     11          6           0       -3.795677    1.438236    0.950982
     12          8           0       -3.405783    0.954433    2.067039
     13          8           0       -2.951119    1.971579    0.066304
     14          6           0       -2.004200   -4.240496    3.031073
     15          6           0       -0.686753   -3.869853    3.743777
     16          6           0        0.071145   -2.764285    3.056485
     17          6           0       -0.135675   -2.065418    1.876671
     18          7           0        1.236312   -2.199257    3.603163
     19          6           0        1.679793   -1.202252    2.768786
     20          7           0        0.868947   -1.095435    1.706787
     21          6           0        4.974237   -3.709581   -1.375438
     22          6           0        5.303838   -2.353940   -2.036251
     23          6           0        4.296232   -1.292121   -1.686873
     24          6           0        3.341521   -1.216679   -0.682959
     25          7           0        4.146835   -0.097184   -2.408348
     26          6           0        3.129323    0.637272   -1.841154
     27          7           0        2.620345   -0.018630   -0.791745
     28          1           0       -4.727368   -2.739970   -4.172240
     29          1           0       -4.112242   -2.965486   -2.522190
     30          1           0       -3.157586   -3.513228   -3.917576
     31          1           0       -3.871493   -0.561004   -3.295011
     32          1           0       -2.911208   -1.092114   -4.668401
     33          1           0       -2.183157    0.495291   -1.335584
     34          1           0       -0.728492   -2.808945   -3.537647
     35          1           0        1.099012   -2.123819   -1.873793
     36          1           0       -4.032852   -1.147564    0.076866
     37          1           0       -5.194235   -0.830049   -1.233749
     38          1           0       -5.529094   -2.099304   -0.036620
     39          1           0       -6.898730   -0.062517    0.485239
     40          1           0       -5.719632   -0.355236    1.773722
     41          1           0       -5.379048    1.721893   -0.477225
     42          1           0       -5.833576    2.052098    1.207695
     43          1           0       -2.680698   -3.379314    2.979720
     44          1           0       -2.515578   -5.041759    3.575961
     45          1           0       -1.817863   -4.594695    2.009429
     46          1           0       -0.913237   -3.564066    4.776374
     47          1           0       -0.049131   -4.764340    3.816900
     48          1           0       -0.937560   -2.169781    1.165201
     49          1           0        1.661250   -2.466781    4.481930
     50          1           0        2.532130   -0.572275    2.962552
     51          1           0        4.970748   -3.627906   -0.281705
     52          1           0        3.993000   -4.079866   -1.696127
     53          1           0        5.725653   -4.458614   -1.648958
     54          1           0        5.342248   -2.481332   -3.128289
     55          1           0        6.310023   -2.034361   -1.726518
     56          1           0        3.120146   -1.932234    0.091451
     57          1           0        4.688834    0.172662   -3.219525
     58          1           0        2.776757    1.588299   -2.206295
     59          8           0       -0.830274    1.285254    1.128483
     60          1           0       -1.277871    0.936680    1.932337
     61          1           0       -1.677130    1.674414    0.579208
     62          6           0        2.775234    2.714304    1.612612
     63          8           0        2.166501    1.601927    1.624268
     64          7           0        2.150946    3.878191    1.266852
     65          6           0        0.709135    3.971972    1.006137
     66          6           0        0.301450    3.460836   -0.383035
     67          8           0        0.812522    2.383605   -0.842003
     68          7           0       -0.663311    4.149626   -1.022140
     69          1           0        0.171537    3.318206    1.705792
     70          1           0        0.390517    5.006657    1.167660
     71          1           0        2.700227    4.728650    1.231959
     72          1           0       -1.060922    4.960474   -0.558972
     73          6           0       -1.378054    3.647839   -2.212771
     74          1           0       -1.565211    4.475054   -2.904748
     75          1           0       -0.757542    2.894575   -2.701904
     76          1           0       -2.320775    3.188749   -1.892734
     77          6           0        4.236137    2.809414    2.008594
     78          1           0        4.333719    2.578349    3.076077
     79          1           0        4.807638    2.058288    1.454482
     80          1           0        4.668914    3.798284    1.826867
     81         12           0        0.817844    0.528917    0.279435
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974203      0.0737828      0.0668479
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.9445956790 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32551 LenP2D=  116700.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000007    0.000185 Ang=  -0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347738     A.U. after    8 cycles
            NFock=  8  Conv=0.42D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32551 LenP2D=  116700.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000003752   -0.000003172    0.000002089
      3        6           0.000011714   -0.000001837    0.000016282
      4        6          -0.000000106   -0.000009554   -0.000020406
      5        7          -0.000016706    0.000020355   -0.000001500
      6        6           0.000011828   -0.000034727    0.000010936
      7        7          -0.000023616    0.000005003   -0.000000174
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000005600   -0.000002245   -0.000004279
     10        6          -0.000009934    0.000007533   -0.000000425
     11        6           0.000027168   -0.000011362    0.000027473
     12        8          -0.000004375    0.000011443   -0.000031019
     13        8          -0.000008056    0.000012219   -0.000039567
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000906    0.000003281    0.000001784
     16        6          -0.000000499    0.000000187   -0.000016868
     17        6           0.000004230   -0.000009141    0.000004416
     18        7           0.000007404    0.000000722    0.000002331
     19        6          -0.000006896   -0.000007673    0.000005987
     20        7           0.000000220    0.000021822    0.000005941
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000006605   -0.000006806    0.000002816
     23        6           0.000017516   -0.000000283   -0.000004083
     24        6          -0.000026270    0.000003346    0.000012741
     25        7          -0.000017355    0.000000896    0.000016559
     26        6           0.000000610    0.000005028    0.000005614
     27        7           0.000053310    0.000000801   -0.000003099
     28        1          -0.000000668   -0.000001118   -0.000000002
     29        1           0.000000281    0.000000477   -0.000000042
     30        1           0.000000343   -0.000001023   -0.000000690
     31        1           0.000001493   -0.000000126    0.000000709
     32        1           0.000000144    0.000001442   -0.000000108
     33        1           0.000002717    0.000003861   -0.000001807
     34        1          -0.000002901    0.000001414   -0.000000122
     35        1           0.000003557    0.000002087   -0.000003235
     36        1          -0.000002321   -0.000000727   -0.000003573
     37        1          -0.000001494    0.000001305    0.000000042
     38        1           0.000000056   -0.000002016    0.000000009
     39        1          -0.000002758   -0.000001542    0.000000505
     40        1           0.000001357    0.000001483    0.000001960
     41        1           0.000000106    0.000001504   -0.000000247
     42        1          -0.000001186   -0.000002591    0.000000925
     43        1           0.000000344    0.000000992   -0.000000274
     44        1          -0.000000976    0.000000931    0.000001266
     45        1           0.000000626    0.000000988    0.000000171
     46        1           0.000002817    0.000002839   -0.000000179
     47        1          -0.000003739    0.000000596    0.000001238
     48        1          -0.000000212   -0.000001424    0.000002190
     49        1          -0.000004167    0.000002344   -0.000000316
     50        1           0.000003336   -0.000005529   -0.000000848
     51        1           0.000000930   -0.000000928    0.000000856
     52        1           0.000000503   -0.000000537   -0.000000755
     53        1           0.000001290    0.000000006   -0.000000724
     54        1           0.000002442   -0.000003365   -0.000001844
     55        1          -0.000000432    0.000005566   -0.000002407
     56        1          -0.000001209   -0.000000161   -0.000002353
     57        1           0.000003433    0.000004201   -0.000001841
     58        1          -0.000004317   -0.000004050   -0.000003186
     59        8           0.000054108    0.000057106    0.000016783
     60        1          -0.000061723   -0.000037345    0.000049095
     61        1          -0.000010209   -0.000019954   -0.000004558
     62        6           0.000020625    0.000052104   -0.000006693
     63        8          -0.000027964   -0.000039458    0.000012277
     64        7          -0.000019128   -0.000034205    0.000001825
     65        6           0.000016162   -0.000002792    0.000004331
     66        6           0.000004341    0.000022659    0.000005300
     67        8          -0.000008433   -0.000015266    0.000027372
     68        7          -0.000011820    0.000012459   -0.000015664
     69        1          -0.000005496    0.000002476    0.000001902
     70        1          -0.000002284   -0.000002721   -0.000008363
     71        1           0.000000050   -0.000001632    0.000004481
     72        1           0.000008912    0.000001082    0.000004662
     73        6           0.000006940   -0.000017217    0.000014765
     74        1           0.000005952   -0.000001032    0.000002879
     75        1           0.000004515    0.000000009    0.000000684
     76        1           0.000003757    0.000000894   -0.000014639
     77        6          -0.000007435   -0.000007985    0.000007084
     78        1           0.000000538    0.000002689    0.000002152
     79        1           0.000000869   -0.000000248    0.000001714
     80        1          -0.000004108    0.000000165   -0.000001406
     81       12           0.000005014    0.000004448   -0.000087780
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000087780 RMS     0.000014058

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000060864 RMS     0.000007425
 Search for a local minimum.
 Step number  22 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
 DE= -2.58D-07 DEPred=-2.44D-07 R= 1.06D+00
 Trust test= 1.06D+00 RLast= 1.03D-02 DXMaxT set to 4.41D-01
 ITU=  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  0  1 -1
 ITU=  1  0
     Eigenvalues ---    0.00095   0.00227   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00245   0.00337   0.00362   0.00414   0.00521
     Eigenvalues ---    0.00537   0.00629   0.00690   0.00763   0.00887
     Eigenvalues ---    0.00926   0.00985   0.01089   0.01259   0.01325
     Eigenvalues ---    0.01356   0.01363   0.01373   0.01417   0.01497
     Eigenvalues ---    0.01554   0.01707   0.01798   0.01830   0.01836
     Eigenvalues ---    0.01873   0.01901   0.01966   0.02036   0.02092
     Eigenvalues ---    0.02115   0.02183   0.02240   0.02263   0.02280
     Eigenvalues ---    0.02363   0.02479   0.02636   0.02764   0.02957
     Eigenvalues ---    0.03127   0.03429   0.03577   0.03852   0.03997
     Eigenvalues ---    0.04064   0.04186   0.04327   0.04525   0.04709
     Eigenvalues ---    0.04898   0.05151   0.05345   0.05367   0.05377
     Eigenvalues ---    0.05390   0.05396   0.05447   0.05451   0.05472
     Eigenvalues ---    0.05512   0.05514   0.05531   0.05649   0.05890
     Eigenvalues ---    0.06211   0.06602   0.06901   0.06954   0.07302
     Eigenvalues ---    0.07439   0.07480   0.07653   0.07843   0.08118
     Eigenvalues ---    0.08281   0.08845   0.09104   0.09274   0.09316
     Eigenvalues ---    0.09480   0.09586   0.09677   0.10074   0.10577
     Eigenvalues ---    0.11055   0.11416   0.11828   0.12301   0.12360
     Eigenvalues ---    0.12776   0.12944   0.13014   0.13067   0.14105
     Eigenvalues ---    0.14876   0.15097   0.15760   0.15904   0.15978
     Eigenvalues ---    0.15984   0.15988   0.15991   0.15994   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16004   0.16007   0.16012
     Eigenvalues ---    0.16014   0.16023   0.16044   0.16059   0.16314
     Eigenvalues ---    0.16584   0.17525   0.18791   0.21004   0.21078
     Eigenvalues ---    0.21431   0.21833   0.22067   0.22175   0.22717
     Eigenvalues ---    0.22769   0.23092   0.23213   0.23523   0.23593
     Eigenvalues ---    0.23883   0.24388   0.24478   0.24579   0.24734
     Eigenvalues ---    0.24948   0.25196   0.26092   0.27327   0.27736
     Eigenvalues ---    0.28027   0.28107   0.28178   0.28516   0.29600
     Eigenvalues ---    0.30498   0.30685   0.31415   0.31567   0.31683
     Eigenvalues ---    0.32044   0.33599   0.33630   0.33642   0.33688
     Eigenvalues ---    0.33694   0.33759   0.33766   0.33786   0.33804
     Eigenvalues ---    0.33868   0.33977   0.33982   0.34019   0.34034
     Eigenvalues ---    0.34045   0.34062   0.34080   0.34094   0.34102
     Eigenvalues ---    0.34128   0.34165   0.34173   0.34175   0.34228
     Eigenvalues ---    0.34256   0.34268   0.34282   0.34297   0.34452
     Eigenvalues ---    0.34627   0.35056   0.36011   0.36072   0.36297
     Eigenvalues ---    0.36311   0.36326   0.36364   0.36985   0.39022
     Eigenvalues ---    0.39462   0.39808   0.42450   0.42514   0.42720
     Eigenvalues ---    0.45127   0.45235   0.45293   0.45517   0.45597
     Eigenvalues ---    0.45611   0.45670   0.45707   0.48646   0.48814
     Eigenvalues ---    0.48854   0.49035   0.50002   0.54636   0.54952
     Eigenvalues ---    0.55380   0.55866   0.57087   0.71125   0.71417
     Eigenvalues ---    0.746771000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-6.68973283D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.13856    0.50205   -1.04883    0.11945    0.28877
 Iteration  1 RMS(Cart)=  0.00070909 RMS(Int)=  0.00000033
 Iteration  2 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000030
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985  -0.00001   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00000   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387   0.00000   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00000   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722  -0.00001   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478   0.00001   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00000   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729   0.00000   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00001   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93027   0.00000   0.00000   0.00001   0.00001   2.93028
    R2        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
    R3        2.07056   0.00000   0.00000   0.00000   0.00000   2.07056
    R4        2.07667   0.00000   0.00000   0.00000   0.00000   2.07667
    R5        2.84269   0.00000  -0.00001   0.00001   0.00000   2.84268
    R6        2.06976   0.00000   0.00000   0.00000   0.00000   2.06976
    R7        2.08004   0.00000   0.00000   0.00000   0.00000   2.08004
    R8        2.62104   0.00001   0.00000   0.00002   0.00002   2.62106
    R9        2.65369   0.00000   0.00001  -0.00001   0.00000   2.65369
   R10        2.66173  -0.00001  -0.00001  -0.00002  -0.00003   2.66170
   R11        2.04224   0.00000  -0.00001   0.00000  -0.00001   2.04223
   R12        2.59590   0.00001   0.00000   0.00002   0.00002   2.59592
   R13        1.91147   0.00000   0.00000   0.00000   0.00000   1.91147
   R14        2.53513  -0.00001  -0.00003   0.00000  -0.00003   2.53511
   R15        2.03596   0.00000   0.00000   0.00000   0.00001   2.03597
   R16        4.18375   0.00000   0.00024   0.00012   0.00036   4.18411
   R17        2.91894   0.00000  -0.00001   0.00000  -0.00001   2.91893
   R18        2.07325   0.00000   0.00000   0.00000   0.00000   2.07324
   R19        2.07745   0.00000   0.00000   0.00000   0.00000   2.07745
   R20        2.07584   0.00000   0.00000   0.00000   0.00000   2.07584
   R21        2.92708  -0.00001   0.00001  -0.00001   0.00000   2.92708
   R22        2.07751   0.00000   0.00001   0.00000   0.00001   2.07752
   R23        2.07285   0.00000   0.00001   0.00000   0.00000   2.07285
   R24        2.88570   0.00001  -0.00001   0.00001   0.00001   2.88571
   R25        2.07142   0.00000  -0.00001   0.00000  -0.00001   2.07141
   R26        2.07734   0.00000   0.00000   0.00000   0.00000   2.07734
   R27        2.41387   0.00000   0.00005   0.00006   0.00011   2.41398
   R28        2.52148  -0.00002  -0.00001  -0.00008  -0.00008   2.52140
   R29        4.02936  -0.00001  -0.00098  -0.00214  -0.00312   4.02624
   R30        2.65533  -0.00001   0.00023   0.00062   0.00085   2.65619
   R31        2.91593   0.00000   0.00001   0.00000   0.00001   2.91594
   R32        2.07175   0.00000   0.00000   0.00000   0.00000   2.07175
   R33        2.07047   0.00000   0.00000   0.00000   0.00000   2.07047
   R34        2.07348   0.00000   0.00000   0.00000   0.00000   2.07348
   R35        2.84657   0.00001  -0.00001   0.00002   0.00001   2.84658
   R36        2.07961   0.00000   0.00000   0.00000   0.00000   2.07961
   R37        2.08043   0.00000   0.00000   0.00000   0.00000   2.08043
   R38        2.62063   0.00001  -0.00003   0.00002  -0.00001   2.62062
   R39        2.65621   0.00000   0.00005  -0.00002   0.00003   2.65624
   R40        2.65840   0.00000  -0.00002   0.00000  -0.00002   2.65838
   R41        2.03539   0.00000  -0.00001   0.00000  -0.00001   2.03538
   R42        2.59580   0.00001  -0.00004   0.00002  -0.00002   2.59578
   R43        1.91262   0.00000   0.00000   0.00000   0.00000   1.91262
   R44        2.53302   0.00000   0.00001  -0.00001   0.00000   2.53302
   R45        2.03608   0.00001   0.00000   0.00001   0.00001   2.03609
   R46        4.08743   0.00001   0.00010  -0.00001   0.00009   4.08753
   R47        2.91721   0.00000   0.00002  -0.00001   0.00001   2.91722
   R48        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
   R49        2.07249   0.00000   0.00000   0.00000   0.00000   2.07248
   R50        2.07051   0.00000   0.00000   0.00000   0.00000   2.07051
   R51        2.84389   0.00000   0.00000   0.00001   0.00001   2.84390
   R52        2.07892   0.00000   0.00000   0.00000   0.00000   2.07891
   R53        2.07911   0.00000  -0.00001   0.00000  -0.00001   2.07910
   R54        2.62189   0.00001  -0.00003   0.00002  -0.00001   2.62189
   R55        2.65284   0.00000   0.00007  -0.00002   0.00005   2.65289
   R56        2.65051  -0.00001  -0.00001  -0.00001  -0.00002   2.65049
   R57        2.03594   0.00000   0.00000   0.00000   0.00000   2.03594
   R58        2.60238   0.00000  -0.00005   0.00001  -0.00004   2.60234
   R59        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R60        2.52865   0.00000   0.00001   0.00001   0.00002   2.52867
   R61        2.03712   0.00000  -0.00001   0.00000   0.00000   2.03712
   R62        4.09519   0.00004   0.00015   0.00008   0.00023   4.09542
   R63        1.85927  -0.00001   0.00000   0.00007   0.00007   1.85934
   R64        2.04432   0.00000  -0.00013  -0.00022  -0.00035   2.04397
   R65        3.78381  -0.00001  -0.00002   0.00002   0.00000   3.78380
   R66        2.39636  -0.00002  -0.00003   0.00000  -0.00002   2.39634
   R67        2.57996   0.00002   0.00005  -0.00001   0.00005   2.58000
   R68        2.86597  -0.00001  -0.00002  -0.00002  -0.00004   2.86592
   R69        4.13103  -0.00002  -0.00001  -0.00023  -0.00025   4.13078
   R70        2.77448  -0.00002   0.00003  -0.00005  -0.00002   2.77446
   R71        1.91433   0.00000   0.00000   0.00000   0.00000   1.91433
   R72        2.90137   0.00000   0.00003   0.00000   0.00003   2.90140
   R73        2.07521   0.00000   0.00001   0.00000   0.00001   2.07522
   R74        2.06852   0.00000   0.00001   0.00000   0.00001   2.06853
   R75        2.41432  -0.00001  -0.00003   0.00001  -0.00002   2.41430
   R76        2.54493  -0.00001   0.00001  -0.00003  -0.00002   2.54491
   R77        4.09575   0.00003  -0.00007   0.00007   0.00000   4.09575
   R78        1.91795  -0.00001   0.00001  -0.00001   0.00000   1.91795
   R79        2.79031  -0.00001   0.00003  -0.00005  -0.00001   2.79029
   R80        2.06849   0.00000   0.00000   0.00000   0.00000   2.06849
   R81        2.06291   0.00000  -0.00001   0.00001   0.00000   2.06292
   R82        2.07174   0.00000   0.00000   0.00000   0.00000   2.07174
   R83        2.07219   0.00000   0.00001   0.00000   0.00000   2.07219
   R84        2.06823   0.00000   0.00000   0.00000   0.00000   2.06823
   R85        2.06853   0.00000   0.00000   0.00000   0.00000   2.06852
    A1        1.92376   0.00000   0.00000   0.00000   0.00000   1.92375
    A2        1.93567   0.00000   0.00001   0.00000   0.00001   1.93568
    A3        1.95313   0.00000  -0.00001   0.00001   0.00000   1.95312
    A4        1.88808   0.00000   0.00000   0.00000  -0.00001   1.88808
    A5        1.87318   0.00000   0.00000  -0.00001   0.00000   1.87318
    A6        1.88764   0.00000   0.00000   0.00000   0.00000   1.88764
    A7        1.99014   0.00000   0.00000   0.00003   0.00003   1.99017
    A8        1.90913   0.00000   0.00000   0.00000  -0.00001   1.90913
    A9        1.90491   0.00000  -0.00001   0.00000  -0.00001   1.90490
   A10        1.87979   0.00000  -0.00003  -0.00001  -0.00004   1.87975
   A11        1.91867   0.00000   0.00003  -0.00001   0.00001   1.91869
   A12        1.85637   0.00000   0.00002   0.00000   0.00001   1.85638
   A13        2.30567   0.00000  -0.00006   0.00000  -0.00007   2.30561
   A14        2.14695   0.00000   0.00007  -0.00002   0.00006   2.14701
   A15        1.83052   0.00000  -0.00001   0.00002   0.00001   1.83053
   A16        1.92005  -0.00001  -0.00001   0.00000  -0.00001   1.92004
   A17        2.24003   0.00001   0.00005  -0.00001   0.00004   2.24007
   A18        2.12296   0.00000  -0.00004   0.00001  -0.00003   2.12293
   A19        1.89498  -0.00001   0.00000  -0.00003  -0.00003   1.89495
   A20        2.19218   0.00000   0.00001   0.00000   0.00002   2.19220
   A21        2.19590   0.00001  -0.00002   0.00003   0.00001   2.19592
   A22        1.92710   0.00000  -0.00001   0.00003   0.00002   1.92712
   A23        2.15909   0.00000   0.00004  -0.00002   0.00002   2.15911
   A24        2.19698   0.00000  -0.00003  -0.00001  -0.00004   2.19694
   A25        1.85212   0.00001   0.00002  -0.00001   0.00001   1.85212
   A26        2.21105   0.00000  -0.00002   0.00001  -0.00001   2.21104
   A27        2.21905   0.00000  -0.00001   0.00000  -0.00001   2.21904
   A28        1.93526   0.00000   0.00001  -0.00001  -0.00001   1.93526
   A29        1.93487   0.00000   0.00001   0.00001   0.00002   1.93488
   A30        1.93406   0.00000  -0.00001  -0.00001  -0.00002   1.93404
   A31        1.88920   0.00000  -0.00002   0.00002   0.00000   1.88920
   A32        1.88594   0.00000   0.00000   0.00000   0.00000   1.88595
   A33        1.88265   0.00000   0.00000   0.00000   0.00000   1.88265
   A34        1.97040  -0.00001   0.00007  -0.00002   0.00004   1.97045
   A35        1.91349   0.00000   0.00000   0.00000   0.00000   1.91350
   A36        1.91028   0.00000  -0.00001   0.00000  -0.00002   1.91026
   A37        1.90198   0.00000  -0.00004   0.00001  -0.00003   1.90195
   A38        1.88937   0.00000   0.00002   0.00000   0.00002   1.88939
   A39        1.87583   0.00000  -0.00004   0.00002  -0.00002   1.87581
   A40        1.93853  -0.00001   0.00001   0.00001   0.00002   1.93854
   A41        1.94092   0.00000   0.00000   0.00000   0.00000   1.94093
   A42        1.90376   0.00000  -0.00005   0.00002  -0.00003   1.90372
   A43        1.90366   0.00000   0.00000  -0.00002  -0.00001   1.90365
   A44        1.89060   0.00000   0.00001   0.00000   0.00001   1.89061
   A45        1.88492   0.00000   0.00003  -0.00001   0.00002   1.88493
   A46        2.09920   0.00000  -0.00005  -0.00007  -0.00012   2.09908
   A47        2.04493   0.00000  -0.00004   0.00005   0.00002   2.04494
   A48        2.13825   0.00001   0.00009   0.00001   0.00010   2.13835
   A49        1.82613  -0.00003  -0.00016   0.00012  -0.00004   1.82609
   A50        1.82072   0.00003   0.00007  -0.00005   0.00003   1.82074
   A51        1.93885   0.00000   0.00000  -0.00001  -0.00001   1.93884
   A52        1.92246   0.00000   0.00000   0.00001   0.00001   1.92247
   A53        1.94186   0.00000   0.00000  -0.00001  -0.00001   1.94185
   A54        1.88573   0.00000   0.00000   0.00000   0.00000   1.88573
   A55        1.89099   0.00000   0.00000   0.00000   0.00001   1.89100
   A56        1.88204   0.00000  -0.00001   0.00000  -0.00001   1.88204
   A57        1.97701   0.00001  -0.00007   0.00003  -0.00004   1.97697
   A58        1.90119   0.00000   0.00001  -0.00001   0.00000   1.90119
   A59        1.90711   0.00000   0.00002  -0.00002   0.00000   1.90711
   A60        1.90470   0.00000   0.00000   0.00001   0.00001   1.90470
   A61        1.91264   0.00000   0.00004   0.00000   0.00004   1.91268
   A62        1.85734   0.00000   0.00001  -0.00001   0.00000   1.85734
   A63        2.32267   0.00000  -0.00007   0.00002  -0.00005   2.32262
   A64        2.13489   0.00000   0.00006   0.00000   0.00006   2.13495
   A65        1.82547  -0.00001   0.00001  -0.00002  -0.00001   1.82546
   A66        1.92167   0.00000  -0.00001   0.00002   0.00001   1.92168
   A67        2.24487   0.00000   0.00004  -0.00001   0.00003   2.24490
   A68        2.11614   0.00000  -0.00004  -0.00001  -0.00004   2.11610
   A69        1.89985   0.00000  -0.00002   0.00002  -0.00001   1.89984
   A70        2.18887  -0.00001   0.00001  -0.00002  -0.00001   2.18886
   A71        2.19406   0.00000   0.00001   0.00001   0.00002   2.19408
   A72        1.92175   0.00000   0.00001   0.00000   0.00001   1.92176
   A73        2.17796   0.00000   0.00007  -0.00002   0.00005   2.17801
   A74        2.18270   0.00000  -0.00008   0.00002  -0.00005   2.18264
   A75        1.85602   0.00000   0.00001  -0.00001   0.00000   1.85602
   A76        2.19030   0.00001   0.00003   0.00003   0.00006   2.19035
   A77        2.21052  -0.00001  -0.00006  -0.00003  -0.00009   2.21042
   A78        1.94138   0.00000   0.00000  -0.00001  -0.00001   1.94137
   A79        1.94159   0.00000   0.00000   0.00000   0.00000   1.94159
   A80        1.92522   0.00000   0.00000   0.00000   0.00000   1.92523
   A81        1.89009   0.00000  -0.00001   0.00000   0.00000   1.89008
   A82        1.87762   0.00000  -0.00001   0.00000  -0.00001   1.87761
   A83        1.88576   0.00000   0.00001   0.00000   0.00002   1.88578
   A84        1.95764  -0.00001  -0.00003   0.00001  -0.00002   1.95762
   A85        1.90783   0.00000   0.00001   0.00000   0.00001   1.90783
   A86        1.90692   0.00000  -0.00001  -0.00001  -0.00002   1.90691
   A87        1.91297   0.00000  -0.00002   0.00000  -0.00002   1.91295
   A88        1.91986   0.00000   0.00005   0.00001   0.00006   1.91991
   A89        1.85580   0.00000   0.00000   0.00000   0.00000   1.85580
   A90        2.30105   0.00000   0.00002   0.00001   0.00003   2.30108
   A91        2.15618   0.00000  -0.00001  -0.00001  -0.00002   2.15616
   A92        1.82591   0.00000  -0.00001   0.00000  -0.00001   1.82590
   A93        1.92211   0.00000   0.00001   0.00001   0.00002   1.92213
   A94        2.24641   0.00000   0.00002   0.00000   0.00002   2.24642
   A95        2.11462   0.00000  -0.00003  -0.00001  -0.00003   2.11458
   A96        1.89750   0.00000   0.00000   0.00000  -0.00001   1.89750
   A97        2.19173   0.00000  -0.00001  -0.00002  -0.00002   2.19171
   A98        2.19385   0.00001   0.00001   0.00002   0.00003   2.19388
   A99        1.92051   0.00000   0.00000   0.00001   0.00002   1.92053
   A100       2.18053   0.00001   0.00011  -0.00002   0.00009   2.18062
   A101       2.18178  -0.00001  -0.00011   0.00001  -0.00010   2.18168
   A102       1.85870   0.00000   0.00000  -0.00001  -0.00001   1.85869
   A103       2.22076   0.00000   0.00012   0.00004   0.00016   2.22092
   A104       2.18975   0.00000  -0.00017  -0.00006  -0.00023   2.18952
   A105       1.75804  -0.00004  -0.00030  -0.00025  -0.00055   1.75749
   A106       2.19824   0.00001   0.00029   0.00024   0.00053   2.19877
   A107       2.17114   0.00004   0.00021  -0.00012   0.00009   2.17123
   A108       2.09748   0.00006   0.00065   0.00081   0.00146   2.09894
   A109       2.13015   0.00000  -0.00007  -0.00002  -0.00009   2.13007
   A110       2.11182   0.00001   0.00004   0.00002   0.00006   2.11189
   A111       2.04108  -0.00001   0.00004  -0.00001   0.00002   2.04110
   A112       2.37614   0.00001  -0.00010  -0.00001  -0.00011   2.37602
   A113       2.15134   0.00000  -0.00003  -0.00006  -0.00008   2.15126
   A114       2.06745   0.00000   0.00003   0.00003   0.00006   2.06751
   A115       2.06319   0.00000   0.00001   0.00003   0.00004   2.06323
   A116       1.98250  -0.00001   0.00014  -0.00009   0.00005   1.98255
   A117       1.90666   0.00001  -0.00005  -0.00001  -0.00006   1.90660
   A118       1.89655   0.00000  -0.00001   0.00002   0.00000   1.89655
   A119       1.82170   0.00000  -0.00005   0.00003  -0.00001   1.82169
   A120       1.95079   0.00001  -0.00001   0.00005   0.00004   1.95083
   A121       1.90311   0.00000  -0.00003   0.00000  -0.00003   1.90307
   A122       2.09384   0.00001  -0.00006   0.00003  -0.00003   2.09382
   A123       2.03682  -0.00002  -0.00001  -0.00001  -0.00002   2.03679
   A124       2.14997   0.00001   0.00007  -0.00003   0.00004   2.15000
   A125       2.13723   0.00000   0.00010   0.00007   0.00017   2.13740
   A126       2.06314  -0.00001  -0.00001   0.00001   0.00000   2.06314
   A127       2.15991   0.00001   0.00005  -0.00001   0.00004   2.15995
   A128       2.03739   0.00000   0.00001   0.00002   0.00003   2.03741
   A129       1.91314   0.00000   0.00003   0.00000   0.00004   1.91318
   A130       1.89721   0.00000   0.00001  -0.00002  -0.00001   1.89720
   A131       1.89986  -0.00002   0.00003  -0.00007  -0.00004   1.89982
   A132       1.91283   0.00000   0.00003   0.00001   0.00004   1.91286
   A133       1.93262   0.00001  -0.00003   0.00006   0.00003   1.93265
   A134       1.90777   0.00001  -0.00008   0.00002  -0.00006   1.90771
   A135       1.90359   0.00000  -0.00004   0.00002  -0.00001   1.90357
   A136       1.90474   0.00000   0.00001  -0.00001   0.00000   1.90474
   A137       1.97594   0.00000   0.00002  -0.00002   0.00000   1.97595
   A138       1.87736   0.00000   0.00003  -0.00001   0.00002   1.87737
   A139       1.89315   0.00000  -0.00004   0.00001  -0.00003   1.89312
   A140       1.90656   0.00000   0.00002   0.00000   0.00002   1.90658
   A141       1.66494   0.00000  -0.00018  -0.00006  -0.00024   1.66470
   A142       1.51490   0.00000   0.00003  -0.00001   0.00002   1.51492
   A143       1.64517  -0.00002  -0.00016  -0.00016  -0.00032   1.64485
   A144       1.64034  -0.00001  -0.00019  -0.00005  -0.00024   1.64010
   A145       1.68785   0.00000   0.00003   0.00001   0.00004   1.68790
   A146       1.59409   0.00000   0.00004   0.00006   0.00010   1.59419
   A147       1.51885   0.00001   0.00018   0.00008   0.00026   1.51911
   A148       1.48565   0.00001   0.00018   0.00008   0.00026   1.48591
   A149       1.53329  -0.00001  -0.00008   0.00000  -0.00008   1.53321
   A150       1.63237   0.00001  -0.00005   0.00009   0.00004   1.63241
   A151       1.46474   0.00001   0.00003  -0.00004   0.00000   1.46474
   A152       1.47042  -0.00001   0.00016   0.00003   0.00019   1.47061
   A153       3.14667   0.00000  -0.00017   0.00029   0.00012   3.14679
   A154       3.18378   0.00001   0.00000   0.00002   0.00002   3.18381
   A155       3.30528  -0.00001  -0.00037  -0.00011  -0.00048   3.30480
   A156       3.16008  -0.00002  -0.00013  -0.00018  -0.00031   3.15977
   A157       3.38693   0.00002   0.00044   0.00054   0.00097   3.38790
   A158       3.00419   0.00001   0.00021   0.00007   0.00028   3.00447
   A159       3.07071   0.00002   0.00002  -0.00001   0.00001   3.07072
   A160       3.28454   0.00000   0.00005   0.00005   0.00011   3.28465
    D1        3.11374   0.00000   0.00000  -0.00002  -0.00002   3.11372
    D2        1.00798   0.00000   0.00004  -0.00002   0.00002   1.00799
    D3       -1.01648   0.00000   0.00003  -0.00002   0.00001  -1.01647
    D4        1.02323   0.00000   0.00000  -0.00001  -0.00002   1.02321
    D5       -1.08254   0.00000   0.00004  -0.00002   0.00002  -1.08252
    D6       -3.10700   0.00000   0.00003  -0.00001   0.00002  -3.10698
    D7       -1.08634   0.00000  -0.00001  -0.00002  -0.00003  -1.08637
    D8        3.09108   0.00000   0.00004  -0.00003   0.00001   3.09109
    D9        1.06662   0.00000   0.00002  -0.00002   0.00001   1.06663
   D10       -2.15643   0.00000  -0.00005  -0.00012  -0.00017  -2.15660
   D11        0.99578   0.00000  -0.00012  -0.00011  -0.00024   0.99554
   D12       -0.03436   0.00000  -0.00008  -0.00012  -0.00019  -0.03455
   D13        3.11785   0.00000  -0.00015  -0.00010  -0.00026   3.11759
   D14        1.98127   0.00000  -0.00006  -0.00013  -0.00019   1.98108
   D15       -1.14971   0.00000  -0.00014  -0.00012  -0.00026  -1.14996
   D16       -3.12893   0.00000   0.00012   0.00001   0.00013  -3.12880
   D17        0.03113   0.00000   0.00013   0.00003   0.00016   0.03129
   D18        0.00345   0.00000   0.00018   0.00000   0.00019   0.00364
   D19       -3.11967   0.00000   0.00020   0.00002   0.00022  -3.11946
   D20        3.13148   0.00000  -0.00013  -0.00008  -0.00021   3.13127
   D21       -0.02611   0.00000  -0.00015  -0.00003  -0.00018  -0.02629
   D22       -0.00196  -0.00001  -0.00019  -0.00007  -0.00026  -0.00222
   D23        3.12363   0.00000  -0.00021  -0.00002  -0.00023   3.12340
   D24       -0.00368   0.00000  -0.00011   0.00007  -0.00004  -0.00372
   D25        3.09318   0.00000  -0.00030  -0.00004  -0.00034   3.09284
   D26        3.12090   0.00000  -0.00013   0.00006  -0.00007   3.12083
   D27       -0.06542   0.00000  -0.00032  -0.00005  -0.00037  -0.06579
   D28       -0.00028   0.00001   0.00012   0.00013   0.00025  -0.00003
   D29       -3.13728   0.00000  -0.00003   0.00003  -0.00001  -3.13728
   D30       -3.12584   0.00001   0.00015   0.00007   0.00022  -3.12562
   D31        0.02035   0.00000  -0.00001  -0.00003  -0.00004   0.02032
   D32        0.00238  -0.00001  -0.00001  -0.00012  -0.00013   0.00226
   D33       -3.09421  -0.00001   0.00018  -0.00001   0.00018  -3.09403
   D34        3.13926   0.00000   0.00015  -0.00002   0.00013   3.13939
   D35        0.04266   0.00000   0.00034   0.00010   0.00044   0.04310
   D36        2.01666   0.00000   0.00030   0.00004   0.00033   2.01699
   D37       -2.58329   0.00000   0.00034   0.00005   0.00039  -2.58290
   D38        0.41536   0.00000   0.00028   0.00000   0.00028   0.41564
   D39       -1.05405  -0.00001   0.00027   0.00005   0.00033  -1.05373
   D40       -1.17885   0.00000   0.00007  -0.00010  -0.00003  -1.17888
   D41        0.50439   0.00000   0.00011  -0.00008   0.00003   0.50442
   D42       -2.78015   0.00000   0.00006  -0.00014  -0.00008  -2.78023
   D43        2.03363  -0.00001   0.00005  -0.00008  -0.00004   2.03359
   D44        1.05980   0.00000  -0.00003   0.00011   0.00007   1.05988
   D45       -3.09935   0.00000  -0.00004   0.00010   0.00006  -3.09928
   D46       -1.04586   0.00000  -0.00009   0.00013   0.00003  -1.04583
   D47       -1.03915   0.00000  -0.00002   0.00009   0.00006  -1.03908
   D48        1.08489   0.00000  -0.00003   0.00008   0.00005   1.08494
   D49        3.13837   0.00000  -0.00008   0.00011   0.00002   3.13840
   D50       -3.12907   0.00000  -0.00003   0.00009   0.00006  -3.12900
   D51       -1.00503   0.00000  -0.00004   0.00009   0.00005  -1.00498
   D52        1.04845   0.00000  -0.00009   0.00011   0.00002   1.04848
   D53       -1.06921   0.00000   0.00016   0.00000   0.00016  -1.06905
   D54        1.05440   0.00000   0.00017  -0.00002   0.00016   1.05455
   D55        3.13141   0.00000   0.00018  -0.00002   0.00016   3.13157
   D56        3.08346   0.00000   0.00015   0.00000   0.00015   3.08361
   D57       -1.07612   0.00000   0.00016  -0.00001   0.00015  -1.07597
   D58        1.00090   0.00000   0.00016  -0.00002   0.00015   1.00104
   D59        1.04834   0.00000   0.00020  -0.00002   0.00018   1.04852
   D60       -3.11123   0.00000   0.00021  -0.00004   0.00018  -3.11106
   D61       -1.03422   0.00000   0.00021  -0.00004   0.00018  -1.03405
   D62       -0.87533   0.00000  -0.00021   0.00027   0.00006  -0.87528
   D63        2.22407  -0.00001  -0.00014   0.00023   0.00010   2.22417
   D64       -3.02057   0.00000  -0.00022   0.00027   0.00005  -3.02052
   D65        0.07884   0.00000  -0.00015   0.00024   0.00009   0.07893
   D66        1.21508   0.00000  -0.00026   0.00030   0.00003   1.21512
   D67       -1.96870   0.00000  -0.00019   0.00026   0.00007  -1.96863
   D68        2.94072   0.00000   0.00021   0.00009   0.00030   2.94102
   D69       -0.15636   0.00000   0.00013   0.00013   0.00026  -0.15610
   D70       -2.95510   0.00001  -0.00017   0.00002  -0.00014  -2.95524
   D71        0.14328   0.00001  -0.00009  -0.00002  -0.00011   0.14318
   D72        0.02774  -0.00001  -0.00044  -0.00016  -0.00060   0.02714
   D73       -0.12225  -0.00001  -0.00026   0.00002  -0.00023  -0.12248
   D74        2.38419  -0.00001  -0.00010  -0.00020  -0.00030   2.38390
   D75       -1.04579   0.00000  -0.00001  -0.00002  -0.00003  -1.04582
   D76        1.07735   0.00000  -0.00005   0.00001  -0.00005   1.07731
   D77        3.09978   0.00000  -0.00003  -0.00002  -0.00005   3.09973
   D78       -3.13455   0.00000  -0.00002  -0.00001  -0.00003  -3.13459
   D79       -1.01141   0.00000  -0.00006   0.00001  -0.00005  -1.01146
   D80        1.01102   0.00000  -0.00003  -0.00002  -0.00006   1.01096
   D81        1.06254   0.00000  -0.00001  -0.00002  -0.00003   1.06251
   D82       -3.09751   0.00000  -0.00005   0.00000  -0.00005  -3.09755
   D83       -1.07508   0.00000  -0.00002  -0.00003  -0.00005  -1.07513
   D84       -0.07454   0.00000   0.00010   0.00010   0.00020  -0.07434
   D85        3.04500   0.00000  -0.00004   0.00016   0.00012   3.04512
   D86       -2.19571   0.00000   0.00013   0.00009   0.00022  -2.19549
   D87        0.92382   0.00000  -0.00001   0.00015   0.00014   0.92396
   D88        2.06000   0.00000   0.00010   0.00010   0.00020   2.06021
   D89       -1.10364   0.00000  -0.00004   0.00016   0.00012  -1.10352
   D90        3.11751   0.00000  -0.00014   0.00007  -0.00007   3.11744
   D91        0.01021   0.00000  -0.00009   0.00002  -0.00007   0.01014
   D92       -0.00483   0.00000  -0.00002   0.00002   0.00000  -0.00482
   D93       -3.11213   0.00000   0.00003  -0.00003   0.00000  -3.11212
   D94       -3.11849   0.00000   0.00015  -0.00004   0.00011  -3.11838
   D95       -0.00593   0.00000   0.00003  -0.00002   0.00000  -0.00593
   D96        0.00646   0.00000   0.00004   0.00000   0.00004   0.00650
   D97        3.11901   0.00000  -0.00008   0.00002  -0.00006   3.11895
   D98        0.00142   0.00000  -0.00001  -0.00004  -0.00005   0.00137
   D99       -2.90816   0.00000   0.00009   0.00003   0.00012  -2.90804
   D100       3.11168   0.00000  -0.00006   0.00001  -0.00005   3.11163
   D101       0.20210   0.00000   0.00004   0.00007   0.00012   0.20222
   D102      -0.00593   0.00000  -0.00005  -0.00003  -0.00008  -0.00600
   D103       3.09498   0.00000  -0.00005   0.00000  -0.00005   3.09493
   D104      -3.11837   0.00000   0.00007  -0.00004   0.00003  -3.11835
   D105      -0.01747   0.00000   0.00007  -0.00002   0.00005  -0.01742
   D106       0.00278   0.00000   0.00004   0.00004   0.00008   0.00285
   D107       2.90884   0.00000  -0.00005  -0.00001  -0.00006   2.90878
   D108      -3.09799   0.00000   0.00004   0.00002   0.00005  -3.09794
   D109      -0.19193   0.00000  -0.00005  -0.00004  -0.00009  -0.19202
   D110      -0.57955   0.00001   0.00023   0.00008   0.00030  -0.57925
   D111      -2.10494   0.00001   0.00021   0.00009   0.00031  -2.10463
   D112       1.06818  -0.00001   0.00007  -0.00009  -0.00002   1.06816
   D113       2.69944   0.00000   0.00002   0.00001   0.00002   2.69946
   D114       2.84067   0.00001   0.00033   0.00015   0.00048   2.84115
   D115       1.31528   0.00001   0.00032   0.00017   0.00049   1.31577
   D116      -1.79479  -0.00001   0.00017  -0.00001   0.00016  -1.79462
   D117      -0.16353   0.00000   0.00012   0.00008   0.00020  -0.16332
   D118      -1.05893   0.00000   0.00003  -0.00003   0.00001  -1.05893
   D119       3.09880   0.00000   0.00008  -0.00003   0.00004   3.09884
   D120       1.07463   0.00000   0.00007  -0.00002   0.00005   1.07468
   D121       1.04979   0.00000   0.00002  -0.00003   0.00000   1.04979
   D122      -1.07566   0.00000   0.00007  -0.00003   0.00003  -1.07562
   D123      -3.09983   0.00000   0.00006  -0.00003   0.00004  -3.09979
   D124      -3.14100   0.00000   0.00004  -0.00002   0.00002  -3.14098
   D125       1.01674   0.00000   0.00008  -0.00003   0.00005   1.01679
   D126      -1.00743   0.00000   0.00008  -0.00002   0.00006  -1.00738
   D127       0.29291   0.00000   0.00022   0.00021   0.00043   0.29333
   D128      -2.83677   0.00001   0.00053   0.00017   0.00069  -2.83607
   D129       2.41541   0.00000   0.00019   0.00021   0.00040   2.41582
   D130      -0.71426   0.00001   0.00050   0.00017   0.00067  -0.71359
   D131      -1.83328   0.00000   0.00021   0.00022   0.00043  -1.83286
   D132       1.32023   0.00001   0.00052   0.00017   0.00069   1.32092
   D133      -3.12232   0.00000   0.00018  -0.00020  -0.00003  -3.12234
   D134       0.00833   0.00000   0.00013  -0.00003   0.00010   0.00843
   D135       0.00901  -0.00001  -0.00009  -0.00017  -0.00026   0.00875
   D136       3.13965   0.00000  -0.00014   0.00001  -0.00013   3.13952
   D137       3.12457   0.00000  -0.00017   0.00016  -0.00002   3.12456
   D138      -0.00258   0.00000  -0.00017   0.00002  -0.00015  -0.00273
   D139      -0.00784   0.00001   0.00007   0.00012   0.00019  -0.00765
   D140      -3.13500   0.00000   0.00007  -0.00001   0.00006  -3.13494
   D141      -0.00688   0.00001   0.00009   0.00015   0.00023  -0.00665
   D142       2.96218   0.00000  -0.00022  -0.00007  -0.00030   2.96189
   D143      -3.13849   0.00000   0.00013  -0.00001   0.00011  -3.13837
   D144      -0.16942  -0.00001  -0.00018  -0.00023  -0.00041  -0.16984
   D145       0.00393   0.00000  -0.00001  -0.00004  -0.00005   0.00387
   D146      -3.11011   0.00000  -0.00003  -0.00007  -0.00010  -3.11021
   D147       3.13106   0.00000  -0.00002   0.00010   0.00008   3.13114
   D148       0.01702   0.00000  -0.00003   0.00007   0.00004   0.01706
   D149       0.00172   0.00000  -0.00004  -0.00007  -0.00011   0.00162
   D150      -2.97127   0.00000   0.00022   0.00014   0.00036  -2.97091
   D151       3.11574   0.00000  -0.00003  -0.00003  -0.00006   3.11568
   D152       0.14274   0.00000   0.00024   0.00017   0.00041   0.14315
   D153      -1.46280   0.00000  -0.00001   0.00010   0.00009  -1.46272
   D154       0.19633   0.00000  -0.00019   0.00004  -0.00015   0.19618
   D155       1.70457   0.00001   0.00001   0.00013   0.00014   1.70471
   D156      -3.10541   0.00001   0.00017   0.00015   0.00033  -3.10508
   D157       1.47529  -0.00001  -0.00035  -0.00015  -0.00051   1.47478
   D158       3.13442  -0.00001  -0.00053  -0.00021  -0.00075   3.13368
   D159      -1.64052   0.00001  -0.00033  -0.00013  -0.00046  -1.64098
   D160      -0.16732   0.00000  -0.00017  -0.00010  -0.00026  -0.16758
   D161       0.09277   0.00001   0.00052  -0.00002   0.00050   0.09327
   D162      -2.48958  -0.00001   0.00016   0.00028   0.00044  -2.48914
   D163       1.72073   0.00000  -0.00024  -0.00066  -0.00090   1.71983
   D164       0.05376   0.00000  -0.00006  -0.00060  -0.00066   0.05310
   D165      -1.46641  -0.00001  -0.00024  -0.00068  -0.00093  -1.46734
   D166      -2.92947   0.00000  -0.00041  -0.00070  -0.00111  -2.93059
   D167      -0.73708   0.00000  -0.00054  -0.00030  -0.00085  -0.73793
   D168      -2.40405   0.00000  -0.00036  -0.00024  -0.00061  -2.40466
   D169       2.35896  -0.00001  -0.00054  -0.00033  -0.00087   2.35809
   D170       0.89590   0.00000  -0.00072  -0.00034  -0.00106   0.89484
   D171       0.81664   0.00000   0.00034   0.00029   0.00063   0.81727
   D172      -2.34287   0.00000   0.00042   0.00012   0.00054  -2.34233
   D173       0.10546   0.00000   0.00003  -0.00021  -0.00018   0.10528
   D174      -3.08986   0.00000   0.00030  -0.00013   0.00017  -3.08969
   D175      -3.01890  -0.00001  -0.00005  -0.00005  -0.00009  -3.01899
   D176       0.06896   0.00000   0.00022   0.00003   0.00025   0.06921
   D177      -1.16566   0.00000   0.00009   0.00014   0.00023  -1.16543
   D178       0.88076   0.00000   0.00010   0.00014   0.00024   0.88100
   D179       3.00811   0.00000   0.00015   0.00013   0.00027   3.00839
   D180       1.95890   0.00000   0.00016  -0.00001   0.00015   1.95904
   D181      -2.27787   0.00000   0.00017  -0.00001   0.00016  -2.27772
   D182      -0.15052   0.00000   0.00022  -0.00003   0.00019  -0.15033
   D183       3.08773  -0.00001  -0.00065  -0.00016  -0.00081   3.08692
   D184       1.39482  -0.00001  -0.00065  -0.00016  -0.00081   1.39401
   D185      -1.60449  -0.00001  -0.00060  -0.00010  -0.00070  -1.60519
   D186      -0.14674   0.00001  -0.00055  -0.00014  -0.00069  -0.14743
   D187      -1.37015   0.00001  -0.00011  -0.00006  -0.00017  -1.37032
   D188       0.65556   0.00000  -0.00012  -0.00007  -0.00019   0.65537
   D189       2.73002   0.00000  -0.00019  -0.00007  -0.00026   2.72975
   D190       1.82506   0.00000  -0.00038  -0.00014  -0.00052   1.82454
   D191      -2.43242   0.00000  -0.00039  -0.00015  -0.00054  -2.43296
   D192      -0.35796   0.00000  -0.00046  -0.00015  -0.00061  -0.35858
   D193       0.74649   0.00001  -0.00007   0.00038   0.00031   0.74680
   D194      -2.46945   0.00002  -0.00012   0.00024   0.00012  -2.46934
   D195      -1.32859   0.00000  -0.00006   0.00042   0.00036  -1.32823
   D196       1.73865   0.00001  -0.00011   0.00028   0.00017   1.73882
   D197       2.90016   0.00000   0.00001   0.00037   0.00038   2.90054
   D198      -0.31579   0.00001  -0.00004   0.00023   0.00019  -0.31559
   D199       0.90421  -0.00001  -0.00008  -0.00042  -0.00051   0.90370
   D200      -2.15800  -0.00002  -0.00003  -0.00028  -0.00030  -2.15831
   D201       0.00402   0.00000   0.00043   0.00000   0.00044   0.00446
   D202      -2.90221  -0.00001   0.00020  -0.00007   0.00013  -2.90208
   D203       3.06864   0.00000   0.00038  -0.00014   0.00024   3.06888
   D204       0.16241  -0.00001   0.00014  -0.00021  -0.00007   0.16234
   D205       2.12086  -0.00001   0.00011   0.00016   0.00026   2.12112
   D206      -2.65022  -0.00001   0.00014   0.00014   0.00029  -2.64993
   D207       0.48252   0.00001   0.00025   0.00032   0.00056   0.48308
   D208      -1.16126   0.00000   0.00032   0.00022   0.00054  -1.16072
   D209      -2.48952   0.00001   0.00046   0.00012   0.00058  -2.48893
   D210      -0.39909   0.00001   0.00053   0.00012   0.00065  -0.39845
   D211       1.67744   0.00000   0.00046   0.00009   0.00055   1.67798
   D212       0.88425   0.00000   0.00023   0.00005   0.00029   0.88454
   D213       2.97467   0.00000   0.00030   0.00005   0.00035   2.97502
   D214      -1.23198  -0.00001   0.00023   0.00002   0.00025  -1.23173
         Item               Value     Threshold  Converged?
 Maximum Force            0.000060     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.003151     0.001800     NO 
 RMS     Displacement     0.000709     0.001200     YES
 Predicted change in Energy=-1.654464D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.824406   -2.719033   -3.552032
      2          6           0       -3.155068   -1.321997   -3.621014
      3          6           0       -1.924809   -1.189319   -2.765602
      4          6           0       -1.587534   -0.303825   -1.752718
      5          7           0       -0.809803   -2.033459   -2.892771
      6          6           0        0.141130   -1.642497   -1.981763
      7          7           0       -0.295592   -0.591771   -1.271180
      8          6           0       -5.100290   -1.096370   -0.172385
      9          6           0       -5.824771   -0.065388    0.720975
     10          6           0       -5.268969    1.370975    0.556132
     11          6           0       -3.795465    1.438177    0.951292
     12          8           0       -3.405253    0.953444    2.066898
     13          8           0       -2.951286    1.972306    0.066793
     14          6           0       -2.004852   -4.241290    3.029390
     15          6           0       -0.687819   -3.870682    3.742888
     16          6           0        0.070395   -2.765008    3.056106
     17          6           0       -0.135983   -2.065946    1.876338
     18          7           0        1.235332   -2.200005    3.603344
     19          6           0        1.679047   -1.202805    2.769339
     20          7           0        0.868648   -1.095892    1.707010
     21          6           0        4.974042   -3.709750   -1.376322
     22          6           0        5.303801   -2.353896   -2.036635
     23          6           0        4.296271   -1.292124   -1.686883
     24          6           0        3.341825   -1.216754   -0.682717
     25          7           0        4.146459   -0.097246   -2.408424
     26          6           0        3.129155    0.637168   -1.840855
     27          7           0        2.620636   -0.018697   -0.791186
     28          1           0       -4.727074   -2.737880   -4.173857
     29          1           0       -4.112506   -2.964204   -2.523714
     30          1           0       -3.157596   -3.511696   -3.919028
     31          1           0       -3.870810   -0.559502   -3.295542
     32          1           0       -2.910295   -1.090376   -4.668871
     33          1           0       -2.182809    0.495831   -1.335449
     34          1           0       -0.728524   -2.808590   -3.537529
     35          1           0        1.098804   -2.123989   -1.873196
     36          1           0       -4.032807   -1.147126    0.075729
     37          1           0       -5.194406   -0.828697   -1.234477
     38          1           0       -5.529086   -2.098759   -0.038152
     39          1           0       -6.898605   -0.062366    0.485389
     40          1           0       -5.719237   -0.355960    1.773418
     41          1           0       -5.379361    1.722823   -0.476123
     42          1           0       -5.833321    2.051718    1.209215
     43          1           0       -2.681354   -3.380129    2.977776
     44          1           0       -2.516509   -5.042653    3.573872
     45          1           0       -1.817913   -4.595342    2.007805
     46          1           0       -0.914904   -3.564997    4.775383
     47          1           0       -0.050221   -4.765160    3.816297
     48          1           0       -0.937561   -2.170194    1.164513
     49          1           0        1.659901   -2.467629    4.482258
     50          1           0        2.531234   -0.572746    2.963526
     51          1           0        4.970521   -3.628462   -0.282560
     52          1           0        3.992777   -4.079814   -1.697177
     53          1           0        5.725401   -4.458757   -1.650072
     54          1           0        5.342200   -2.480880   -3.128719
     55          1           0        6.310024   -2.034568   -1.726776
     56          1           0        3.120697   -1.932314    0.091756
     57          1           0        4.688165    0.172592   -3.219800
     58          1           0        2.776342    1.588173   -2.205808
     59          8           0       -0.830390    1.285122    1.128591
     60          1           0       -1.279011    0.936447    1.931877
     61          1           0       -1.676672    1.674888    0.579231
     62          6           0        2.775311    2.714034    1.613309
     63          8           0        2.166197    1.601882    1.625191
     64          7           0        2.151323    3.878024    1.267257
     65          6           0        0.709572    3.971960    1.006315
     66          6           0        0.301969    3.460876   -0.382918
     67          8           0        0.812714    2.383409   -0.841662
     68          7           0       -0.662531    4.149892   -1.022153
     69          1           0        0.171849    3.318213    1.705904
     70          1           0        0.391017    5.006663    1.167879
     71          1           0        2.700811    4.728335    1.232005
     72          1           0       -1.059731    4.961066   -0.559207
     73          6           0       -1.377376    3.648251   -2.212775
     74          1           0       -1.563717    4.475342   -2.905122
     75          1           0       -0.757366    2.894269   -2.701440
     76          1           0       -2.320517    3.190007   -1.892761
     77          6           0        4.236184    2.808831    2.009393
     78          1           0        4.333615    2.577799    3.076900
     79          1           0        4.807557    2.057554    1.455357
     80          1           0        4.669191    3.797604    1.827685
     81         12           0        0.818039    0.528892    0.280056
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974156      0.0737839      0.0668493
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.9312953680 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32551 LenP2D=  116700.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000094    0.000038    0.000045 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347755     A.U. after    7 cycles
            NFock=  7  Conv=0.86D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32551 LenP2D=  116700.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000185    0.000003733   -0.000001830
      3        6          -0.000004189    0.000004543   -0.000005175
      4        6           0.000004814   -0.000011561   -0.000010510
      5        7          -0.000005723   -0.000003316    0.000011563
      6        6           0.000007796   -0.000004856   -0.000007338
      7        7          -0.000002799   -0.000007925    0.000000530
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000002547   -0.000003180   -0.000006759
     10        6          -0.000009372    0.000013948   -0.000002552
     11        6           0.000016808   -0.000013400    0.000022548
     12        8           0.000011605    0.000001802   -0.000013549
     13        8           0.000001887    0.000012212   -0.000031947
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000632    0.000001818    0.000002052
     16        6           0.000006353   -0.000002313   -0.000018908
     17        6           0.000003656   -0.000008905    0.000014744
     18        7          -0.000007363    0.000004791   -0.000005444
     19        6           0.000003133   -0.000009788    0.000016033
     20        7           0.000003105    0.000003514    0.000002718
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000000084   -0.000001469    0.000001715
     23        6           0.000000229   -0.000003483    0.000025588
     24        6          -0.000010540   -0.000001662   -0.000015115
     25        7           0.000001262    0.000013740    0.000000970
     26        6          -0.000005813   -0.000007352   -0.000009081
     27        7           0.000027179   -0.000000822    0.000014547
     28        1          -0.000000431   -0.000000985    0.000000334
     29        1           0.000000799   -0.000000124   -0.000000219
     30        1           0.000000081   -0.000000682   -0.000000533
     31        1          -0.000000196   -0.000000788    0.000002560
     32        1           0.000001692    0.000001079   -0.000000763
     33        1          -0.000001452   -0.000000102    0.000005727
     34        1          -0.000000953   -0.000003798    0.000003436
     35        1           0.000003235    0.000002398    0.000001100
     36        1          -0.000002073   -0.000000444   -0.000003702
     37        1          -0.000001798    0.000000696   -0.000000324
     38        1           0.000000162   -0.000000937    0.000000466
     39        1          -0.000001008   -0.000000184    0.000000746
     40        1           0.000003166   -0.000000633    0.000002831
     41        1          -0.000000217    0.000001168    0.000001038
     42        1           0.000000766   -0.000004468    0.000002408
     43        1           0.000000158    0.000000683   -0.000000059
     44        1           0.000000027    0.000000190    0.000000379
     45        1           0.000000435    0.000000418    0.000000364
     46        1           0.000002880    0.000002144   -0.000000179
     47        1          -0.000001379    0.000000377    0.000002706
     48        1          -0.000004057    0.000000816    0.000001399
     49        1          -0.000002603    0.000001770   -0.000000408
     50        1           0.000003821   -0.000000153   -0.000005963
     51        1           0.000000689   -0.000000885    0.000000522
     52        1           0.000000932    0.000000273   -0.000000725
     53        1           0.000000735    0.000000316   -0.000000310
     54        1           0.000003332   -0.000001991   -0.000001126
     55        1          -0.000000742    0.000000752   -0.000003580
     56        1           0.000002145    0.000002010   -0.000004580
     57        1           0.000002924    0.000002354   -0.000002583
     58        1           0.000000858   -0.000003741    0.000005255
     59        8           0.000054642    0.000029484    0.000021483
     60        1          -0.000047609   -0.000014830    0.000025442
     61        1          -0.000021310   -0.000013988    0.000001812
     62        6           0.000008001    0.000012984   -0.000011444
     63        8          -0.000025436   -0.000012312    0.000025012
     64        7          -0.000007308   -0.000014020    0.000013415
     65        6           0.000011784   -0.000007917   -0.000001926
     66        6          -0.000003768    0.000020465   -0.000025257
     67        8           0.000002852   -0.000010154    0.000032527
     68        7          -0.000003842    0.000002135   -0.000006852
     69        1          -0.000006678    0.000001287    0.000003449
     70        1          -0.000002752    0.000000297   -0.000004164
     71        1           0.000000624   -0.000000424   -0.000000984
     72        1           0.000004339    0.000003708    0.000003235
     73        6           0.000004268   -0.000009907    0.000007701
     74        1           0.000004872    0.000001204    0.000002887
     75        1           0.000005130   -0.000003337    0.000002236
     76        1          -0.000000976    0.000001464   -0.000010817
     77        6          -0.000004052   -0.000008655    0.000002649
     78        1           0.000000908    0.000004866    0.000004518
     79        1           0.000003188    0.000000704    0.000001019
     80        1          -0.000004199    0.000001001    0.000001215
     81       12          -0.000021155    0.000028891   -0.000082566
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000082566 RMS     0.000010944

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000031121 RMS     0.000005414
 Search for a local minimum.
 Step number  23 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
                                                     23
 DE= -1.76D-07 DEPred=-1.65D-07 R= 1.07D+00
 Trust test= 1.07D+00 RLast= 6.15D-03 DXMaxT set to 4.41D-01
 ITU=  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  0  1
 ITU= -1  1  0
     Eigenvalues ---    0.00098   0.00223   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00240   0.00337   0.00361   0.00418   0.00483
     Eigenvalues ---    0.00539   0.00622   0.00671   0.00748   0.00797
     Eigenvalues ---    0.00931   0.00960   0.01068   0.01268   0.01313
     Eigenvalues ---    0.01331   0.01364   0.01376   0.01429   0.01502
     Eigenvalues ---    0.01545   0.01739   0.01804   0.01830   0.01845
     Eigenvalues ---    0.01881   0.01908   0.01997   0.02020   0.02052
     Eigenvalues ---    0.02120   0.02199   0.02238   0.02270   0.02330
     Eigenvalues ---    0.02365   0.02486   0.02652   0.02744   0.02923
     Eigenvalues ---    0.03085   0.03554   0.03626   0.03858   0.04010
     Eigenvalues ---    0.04067   0.04187   0.04323   0.04540   0.04738
     Eigenvalues ---    0.04910   0.05162   0.05345   0.05370   0.05377
     Eigenvalues ---    0.05386   0.05395   0.05448   0.05451   0.05472
     Eigenvalues ---    0.05512   0.05514   0.05530   0.05645   0.05863
     Eigenvalues ---    0.06110   0.06542   0.06900   0.06951   0.07322
     Eigenvalues ---    0.07462   0.07508   0.07679   0.07904   0.08062
     Eigenvalues ---    0.08278   0.08848   0.09145   0.09212   0.09316
     Eigenvalues ---    0.09481   0.09609   0.09703   0.10096   0.10437
     Eigenvalues ---    0.10942   0.11435   0.11629   0.12068   0.12329
     Eigenvalues ---    0.12751   0.12944   0.12968   0.13071   0.14008
     Eigenvalues ---    0.14597   0.15067   0.15759   0.15926   0.15979
     Eigenvalues ---    0.15983   0.15988   0.15991   0.15994   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16004   0.16005   0.16007   0.16012
     Eigenvalues ---    0.16014   0.16029   0.16045   0.16063   0.16494
     Eigenvalues ---    0.16592   0.17190   0.18388   0.20830   0.21133
     Eigenvalues ---    0.21383   0.21820   0.22068   0.22185   0.22736
     Eigenvalues ---    0.22753   0.23045   0.23180   0.23442   0.23579
     Eigenvalues ---    0.23925   0.24393   0.24580   0.24689   0.24777
     Eigenvalues ---    0.25080   0.25226   0.25850   0.27315   0.27737
     Eigenvalues ---    0.28032   0.28109   0.28181   0.28536   0.29540
     Eigenvalues ---    0.30522   0.30699   0.31409   0.31654   0.31780
     Eigenvalues ---    0.32485   0.33598   0.33629   0.33642   0.33689
     Eigenvalues ---    0.33695   0.33759   0.33766   0.33784   0.33804
     Eigenvalues ---    0.33865   0.33977   0.33982   0.34020   0.34034
     Eigenvalues ---    0.34044   0.34062   0.34082   0.34094   0.34101
     Eigenvalues ---    0.34130   0.34165   0.34174   0.34175   0.34228
     Eigenvalues ---    0.34257   0.34265   0.34285   0.34304   0.34587
     Eigenvalues ---    0.34749   0.35031   0.35935   0.36120   0.36298
     Eigenvalues ---    0.36314   0.36329   0.36366   0.36912   0.39155
     Eigenvalues ---    0.39519   0.40078   0.42421   0.42547   0.42741
     Eigenvalues ---    0.45135   0.45245   0.45268   0.45514   0.45598
     Eigenvalues ---    0.45610   0.45705   0.45741   0.48712   0.48847
     Eigenvalues ---    0.48961   0.49069   0.50091   0.54649   0.54953
     Eigenvalues ---    0.55383   0.55921   0.56951   0.71094   0.71411
     Eigenvalues ---    0.747611000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-3.91669284D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.47536   -0.14445   -0.49947   -0.00837    0.17694
 Iteration  1 RMS(Cart)=  0.00061707 RMS(Int)=  0.00000019
 Iteration  2 RMS(Cart)=  0.00000025 RMS(Int)=  0.00000017
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985  -0.00001   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00000   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387  -0.00001   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00000   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722  -0.00001   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478   0.00000   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00000   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729   0.00000   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00000   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93028   0.00000   0.00001   0.00000   0.00001   2.93029
    R2        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
    R3        2.07056   0.00000   0.00000   0.00000   0.00000   2.07056
    R4        2.07667   0.00000   0.00000   0.00000   0.00000   2.07667
    R5        2.84268   0.00000   0.00000   0.00000   0.00000   2.84268
    R6        2.06976   0.00000   0.00000   0.00000   0.00000   2.06976
    R7        2.08004   0.00000   0.00000   0.00000   0.00000   2.08004
    R8        2.62106   0.00001   0.00002   0.00000   0.00001   2.62108
    R9        2.65369   0.00000   0.00000   0.00000   0.00000   2.65369
   R10        2.66170   0.00000  -0.00002   0.00001  -0.00001   2.66169
   R11        2.04223   0.00000  -0.00001   0.00000  -0.00001   2.04222
   R12        2.59592   0.00001   0.00002   0.00000   0.00002   2.59595
   R13        1.91147   0.00000   0.00000   0.00000   0.00000   1.91147
   R14        2.53511   0.00000  -0.00003   0.00001  -0.00002   2.53509
   R15        2.03597   0.00000   0.00000   0.00001   0.00001   2.03598
   R16        4.18411  -0.00001   0.00027   0.00000   0.00027   4.18438
   R17        2.91893   0.00000  -0.00001   0.00001   0.00000   2.91893
   R18        2.07324   0.00000   0.00000   0.00000  -0.00001   2.07324
   R19        2.07745   0.00000   0.00000   0.00000   0.00000   2.07745
   R20        2.07584   0.00000   0.00000   0.00000   0.00000   2.07584
   R21        2.92708   0.00000   0.00000  -0.00001  -0.00001   2.92707
   R22        2.07752   0.00000   0.00001   0.00000   0.00001   2.07753
   R23        2.07285   0.00000   0.00000   0.00000   0.00000   2.07285
   R24        2.88571   0.00001   0.00001   0.00001   0.00002   2.88573
   R25        2.07141   0.00000  -0.00001   0.00000   0.00000   2.07141
   R26        2.07734   0.00000   0.00000   0.00000   0.00000   2.07735
   R27        2.41398   0.00000   0.00004   0.00005   0.00009   2.41407
   R28        2.52140  -0.00002  -0.00003  -0.00006  -0.00009   2.52131
   R29        4.02624  -0.00002  -0.00090  -0.00195  -0.00286   4.02338
   R30        2.65619  -0.00001   0.00012   0.00052   0.00064   2.65682
   R31        2.91594   0.00000   0.00001   0.00000   0.00001   2.91595
   R32        2.07175   0.00000   0.00000   0.00000   0.00000   2.07174
   R33        2.07047   0.00000   0.00000   0.00000   0.00000   2.07047
   R34        2.07348   0.00000   0.00000   0.00000   0.00000   2.07348
   R35        2.84658   0.00000   0.00001  -0.00001   0.00000   2.84658
   R36        2.07961   0.00000   0.00000   0.00000   0.00000   2.07961
   R37        2.08043   0.00000   0.00000   0.00000   0.00000   2.08042
   R38        2.62062   0.00001   0.00000   0.00001   0.00001   2.62062
   R39        2.65624  -0.00001   0.00003  -0.00001   0.00002   2.65626
   R40        2.65838   0.00000  -0.00002   0.00000  -0.00002   2.65836
   R41        2.03538   0.00000  -0.00001   0.00001   0.00000   2.03538
   R42        2.59578   0.00001  -0.00001   0.00000  -0.00001   2.59578
   R43        1.91262   0.00000   0.00000   0.00000   0.00000   1.91262
   R44        2.53302   0.00000  -0.00001   0.00001   0.00000   2.53303
   R45        2.03609   0.00000   0.00001   0.00000   0.00001   2.03610
   R46        4.08753  -0.00001   0.00013  -0.00017  -0.00004   4.08749
   R47        2.91722   0.00000   0.00001   0.00000   0.00002   2.91724
   R48        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
   R49        2.07248   0.00000   0.00000   0.00000   0.00000   2.07248
   R50        2.07051   0.00000   0.00000   0.00000   0.00000   2.07052
   R51        2.84390   0.00000   0.00001   0.00000   0.00000   2.84390
   R52        2.07891   0.00000   0.00000   0.00000   0.00000   2.07891
   R53        2.07910   0.00000  -0.00001   0.00000  -0.00001   2.07909
   R54        2.62189   0.00001   0.00000   0.00001   0.00000   2.62189
   R55        2.65289  -0.00001   0.00004  -0.00002   0.00003   2.65292
   R56        2.65049   0.00000  -0.00002   0.00001  -0.00001   2.65047
   R57        2.03594   0.00000   0.00000   0.00001   0.00000   2.03595
   R58        2.60234   0.00001  -0.00002   0.00001  -0.00002   2.60232
   R59        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R60        2.52867   0.00000   0.00001   0.00001   0.00002   2.52869
   R61        2.03712   0.00000   0.00000   0.00000   0.00000   2.03712
   R62        4.09542   0.00002   0.00035  -0.00003   0.00032   4.09574
   R63        1.85934   0.00000   0.00000   0.00006   0.00006   1.85941
   R64        2.04397   0.00001  -0.00007  -0.00021  -0.00028   2.04369
   R65        3.78380  -0.00002  -0.00001  -0.00012  -0.00013   3.78367
   R66        2.39634   0.00000  -0.00003   0.00001  -0.00001   2.39632
   R67        2.58000   0.00000   0.00005  -0.00001   0.00004   2.58004
   R68        2.86592  -0.00001  -0.00003  -0.00001  -0.00004   2.86588
   R69        4.13078  -0.00002  -0.00029  -0.00026  -0.00055   4.13023
   R70        2.77446  -0.00001  -0.00001   0.00000  -0.00002   2.77445
   R71        1.91433   0.00000   0.00000   0.00000   0.00000   1.91433
   R72        2.90140  -0.00001   0.00002  -0.00002   0.00001   2.90141
   R73        2.07522   0.00000   0.00001   0.00000   0.00001   2.07523
   R74        2.06853   0.00000   0.00001   0.00000   0.00001   2.06854
   R75        2.41430   0.00001  -0.00002   0.00001  -0.00001   2.41429
   R76        2.54491  -0.00001  -0.00001   0.00000  -0.00001   2.54490
   R77        4.09575   0.00002   0.00007   0.00014   0.00021   4.09596
   R78        1.91795  -0.00001   0.00000   0.00000  -0.00001   1.91794
   R79        2.79029  -0.00001  -0.00001   0.00000  -0.00001   2.79028
   R80        2.06849   0.00000   0.00000   0.00000   0.00000   2.06849
   R81        2.06292   0.00000   0.00000   0.00000   0.00000   2.06292
   R82        2.07174   0.00000   0.00000   0.00001   0.00001   2.07175
   R83        2.07219   0.00000   0.00000  -0.00001   0.00000   2.07219
   R84        2.06823   0.00000   0.00000   0.00001   0.00001   2.06823
   R85        2.06852   0.00000   0.00000   0.00000  -0.00001   2.06852
    A1        1.92375   0.00000   0.00000  -0.00001  -0.00001   1.92375
    A2        1.93568   0.00000   0.00000   0.00000   0.00000   1.93568
    A3        1.95312   0.00000  -0.00001   0.00000  -0.00001   1.95312
    A4        1.88808   0.00000   0.00000   0.00000   0.00000   1.88808
    A5        1.87318   0.00000   0.00001   0.00000   0.00001   1.87318
    A6        1.88764   0.00000   0.00000   0.00000   0.00000   1.88765
    A7        1.99017   0.00000   0.00003   0.00000   0.00003   1.99020
    A8        1.90913   0.00000  -0.00001   0.00000  -0.00001   1.90911
    A9        1.90490   0.00000  -0.00001   0.00000   0.00000   1.90490
   A10        1.87975   0.00000  -0.00003   0.00000  -0.00002   1.87973
   A11        1.91869   0.00000   0.00001  -0.00001   0.00000   1.91869
   A12        1.85638   0.00000   0.00001   0.00000   0.00001   1.85639
   A13        2.30561   0.00001  -0.00004   0.00001  -0.00004   2.30557
   A14        2.14701  -0.00001   0.00004  -0.00001   0.00003   2.14704
   A15        1.83053   0.00000   0.00000   0.00000   0.00001   1.83054
   A16        1.92004   0.00000  -0.00001   0.00000  -0.00001   1.92003
   A17        2.24007   0.00000   0.00004  -0.00004   0.00000   2.24007
   A18        2.12293   0.00001  -0.00003   0.00004   0.00001   2.12294
   A19        1.89495   0.00000  -0.00001   0.00001  -0.00001   1.89494
   A20        2.19220   0.00000   0.00001  -0.00001   0.00000   2.19219
   A21        2.19592   0.00000   0.00001   0.00000   0.00001   2.19593
   A22        1.92712   0.00000   0.00000  -0.00001  -0.00001   1.92712
   A23        2.15911   0.00000   0.00002  -0.00001   0.00002   2.15913
   A24        2.19694   0.00000  -0.00003   0.00002  -0.00001   2.19693
   A25        1.85212   0.00000   0.00001   0.00000   0.00002   1.85214
   A26        2.21104   0.00000  -0.00006   0.00002  -0.00003   2.21100
   A27        2.21904   0.00000   0.00003  -0.00003   0.00001   2.21905
   A28        1.93526   0.00000  -0.00001  -0.00002  -0.00002   1.93523
   A29        1.93488   0.00000   0.00001   0.00000   0.00001   1.93490
   A30        1.93404   0.00000  -0.00001   0.00001  -0.00001   1.93403
   A31        1.88920   0.00000   0.00001   0.00002   0.00002   1.88923
   A32        1.88595   0.00000   0.00000   0.00000   0.00000   1.88595
   A33        1.88265   0.00000   0.00000  -0.00001   0.00000   1.88265
   A34        1.97045   0.00000   0.00003  -0.00001   0.00002   1.97046
   A35        1.91350   0.00000   0.00001   0.00000   0.00001   1.91350
   A36        1.91026   0.00000  -0.00002   0.00000  -0.00002   1.91024
   A37        1.90195   0.00000  -0.00002   0.00000  -0.00002   1.90193
   A38        1.88939   0.00000   0.00001   0.00000   0.00001   1.88941
   A39        1.87581   0.00000  -0.00001   0.00002   0.00000   1.87581
   A40        1.93854   0.00000  -0.00001   0.00002   0.00001   1.93856
   A41        1.94093   0.00000   0.00000   0.00001   0.00000   1.94093
   A42        1.90372   0.00000  -0.00002   0.00003   0.00001   1.90373
   A43        1.90365   0.00000   0.00000  -0.00002  -0.00002   1.90363
   A44        1.89061   0.00000   0.00002  -0.00001   0.00000   1.89062
   A45        1.88493   0.00000   0.00002  -0.00003  -0.00001   1.88492
   A46        2.09908  -0.00001  -0.00006  -0.00005  -0.00011   2.09897
   A47        2.04494   0.00001  -0.00002   0.00005   0.00003   2.04498
   A48        2.13835   0.00000   0.00007   0.00000   0.00007   2.13842
   A49        1.82609  -0.00001  -0.00018   0.00012  -0.00006   1.82603
   A50        1.82074   0.00002   0.00012  -0.00010   0.00002   1.82077
   A51        1.93884   0.00000   0.00000   0.00000   0.00000   1.93884
   A52        1.92247   0.00000   0.00001  -0.00001   0.00000   1.92247
   A53        1.94185   0.00000  -0.00001   0.00000  -0.00001   1.94184
   A54        1.88573   0.00000   0.00001   0.00000   0.00000   1.88573
   A55        1.89100   0.00000   0.00000   0.00000   0.00000   1.89100
   A56        1.88204   0.00000  -0.00001   0.00000  -0.00001   1.88203
   A57        1.97697   0.00001  -0.00003   0.00001  -0.00001   1.97696
   A58        1.90119   0.00000   0.00000   0.00000   0.00001   1.90120
   A59        1.90711   0.00000  -0.00001   0.00000   0.00000   1.90711
   A60        1.90470   0.00000   0.00001   0.00000   0.00000   1.90471
   A61        1.91268   0.00000   0.00003  -0.00002   0.00001   1.91269
   A62        1.85734   0.00000  -0.00001   0.00000   0.00000   1.85733
   A63        2.32262   0.00000  -0.00004   0.00000  -0.00003   2.32259
   A64        2.13495   0.00000   0.00004  -0.00001   0.00003   2.13498
   A65        1.82546   0.00000  -0.00001   0.00001   0.00000   1.82546
   A66        1.92168   0.00000   0.00000  -0.00001  -0.00001   1.92167
   A67        2.24490   0.00000   0.00003   0.00000   0.00003   2.24493
   A68        2.11610   0.00000  -0.00003   0.00002  -0.00002   2.11608
   A69        1.89984   0.00000  -0.00001   0.00000  -0.00001   1.89984
   A70        2.18886   0.00000  -0.00001   0.00000  -0.00001   2.18884
   A71        2.19408   0.00000   0.00002   0.00000   0.00002   2.19410
   A72        1.92176   0.00000   0.00000   0.00000   0.00000   1.92175
   A73        2.17801   0.00000   0.00004  -0.00002   0.00001   2.17802
   A74        2.18264   0.00001  -0.00004   0.00003  -0.00001   2.18263
   A75        1.85602   0.00000   0.00001   0.00001   0.00002   1.85603
   A76        2.19035   0.00000   0.00003   0.00001   0.00004   2.19040
   A77        2.21042   0.00000  -0.00005  -0.00002  -0.00007   2.21035
   A78        1.94137   0.00000  -0.00001   0.00000  -0.00001   1.94136
   A79        1.94159   0.00000   0.00000   0.00000   0.00001   1.94159
   A80        1.92523   0.00000   0.00000   0.00000   0.00000   1.92523
   A81        1.89008   0.00000   0.00000   0.00000   0.00000   1.89008
   A82        1.87761   0.00000  -0.00001   0.00000  -0.00001   1.87760
   A83        1.88578   0.00000   0.00002   0.00000   0.00002   1.88580
   A84        1.95762   0.00000  -0.00001   0.00001  -0.00001   1.95761
   A85        1.90783   0.00000   0.00001   0.00001   0.00002   1.90785
   A86        1.90691   0.00000  -0.00002   0.00000  -0.00003   1.90688
   A87        1.91295   0.00000  -0.00001   0.00001   0.00000   1.91295
   A88        1.91991   0.00000   0.00003  -0.00002   0.00001   1.91992
   A89        1.85580   0.00000   0.00000   0.00000   0.00000   1.85580
   A90        2.30108   0.00000   0.00002   0.00000   0.00002   2.30110
   A91        2.15616   0.00000  -0.00001   0.00000  -0.00001   2.15615
   A92        1.82590   0.00000  -0.00001   0.00000  -0.00001   1.82588
   A93        1.92213   0.00000   0.00000   0.00000   0.00000   1.92213
   A94        2.24642   0.00000   0.00002  -0.00001   0.00001   2.24643
   A95        2.11458   0.00000  -0.00002   0.00001  -0.00001   2.11457
   A96        1.89750   0.00000  -0.00001   0.00002   0.00001   1.89751
   A97        2.19171  -0.00001  -0.00002  -0.00001  -0.00003   2.19167
   A98        2.19388   0.00000   0.00003   0.00000   0.00003   2.19391
   A99        1.92053   0.00000   0.00001  -0.00002  -0.00001   1.92052
   A100       2.18062   0.00000   0.00007  -0.00001   0.00006   2.18068
   A101       2.18168   0.00001  -0.00008   0.00003  -0.00005   2.18163
   A102       1.85869   0.00000   0.00000   0.00001   0.00001   1.85870
   A103       2.22092  -0.00001   0.00009  -0.00001   0.00008   2.22100
   A104       2.18952   0.00001  -0.00014  -0.00001  -0.00015   2.18936
   A105       1.75749  -0.00003  -0.00028  -0.00024  -0.00051   1.75698
   A106       2.19877   0.00001   0.00031   0.00023   0.00055   2.19932
   A107       2.17123   0.00002   0.00024  -0.00009   0.00016   2.17139
   A108       2.09894   0.00003   0.00064   0.00068   0.00132   2.10026
   A109       2.13007   0.00000  -0.00008   0.00000  -0.00008   2.12999
   A110       2.11189   0.00001   0.00006   0.00001   0.00007   2.11195
   A111       2.04110  -0.00001   0.00002   0.00000   0.00001   2.04112
   A112       2.37602   0.00001   0.00001   0.00006   0.00007   2.37609
   A113       2.15126   0.00000  -0.00007  -0.00003  -0.00010   2.15116
   A114       2.06751   0.00000   0.00005   0.00001   0.00006   2.06757
   A115       2.06323   0.00000   0.00003   0.00003   0.00006   2.06329
   A116       1.98255  -0.00002   0.00006  -0.00007  -0.00001   1.98254
   A117       1.90660   0.00001  -0.00004   0.00003   0.00000   1.90660
   A118       1.89655   0.00000   0.00000   0.00003   0.00003   1.89659
   A119       1.82169   0.00000  -0.00002  -0.00002  -0.00004   1.82165
   A120       1.95083   0.00001   0.00003   0.00001   0.00004   1.95087
   A121       1.90307   0.00000  -0.00004   0.00000  -0.00003   1.90304
   A122       2.09382   0.00002  -0.00001   0.00001   0.00000   2.09382
   A123       2.03679  -0.00001  -0.00003   0.00001  -0.00002   2.03677
   A124       2.15000   0.00000   0.00004  -0.00001   0.00003   2.15003
   A125       2.13740  -0.00002   0.00010  -0.00006   0.00004   2.13744
   A126       2.06314   0.00000   0.00000   0.00000   0.00000   2.06313
   A127       2.15995   0.00000   0.00003  -0.00001   0.00002   2.15997
   A128       2.03741   0.00000   0.00002   0.00001   0.00003   2.03745
   A129       1.91318   0.00000   0.00003   0.00001   0.00004   1.91322
   A130       1.89720   0.00000   0.00000  -0.00001  -0.00001   1.89719
   A131       1.89982  -0.00001  -0.00003   0.00000  -0.00003   1.89979
   A132       1.91286   0.00000   0.00003  -0.00002   0.00000   1.91287
   A133       1.93265   0.00001   0.00002   0.00001   0.00003   1.93268
   A134       1.90771   0.00001  -0.00004   0.00001  -0.00003   1.90768
   A135       1.90357   0.00000   0.00000  -0.00001  -0.00001   1.90356
   A136       1.90474   0.00000   0.00000   0.00002   0.00002   1.90475
   A137       1.97595  -0.00001   0.00000  -0.00001  -0.00002   1.97593
   A138       1.87737   0.00000   0.00001  -0.00001  -0.00001   1.87737
   A139       1.89312   0.00000  -0.00001   0.00002   0.00000   1.89313
   A140       1.90658   0.00000   0.00001   0.00000   0.00001   1.90659
   A141       1.66470   0.00000  -0.00011   0.00004  -0.00007   1.66463
   A142       1.51492   0.00000   0.00003  -0.00002   0.00001   1.51493
   A143       1.64485  -0.00001  -0.00027  -0.00008  -0.00035   1.64450
   A144       1.64010  -0.00001  -0.00027  -0.00008  -0.00036   1.63974
   A145       1.68790   0.00000  -0.00003   0.00005   0.00002   1.68792
   A146       1.59419   0.00001   0.00008   0.00010   0.00018   1.59437
   A147       1.51911   0.00001   0.00025   0.00008   0.00032   1.51943
   A148       1.48591   0.00000   0.00019   0.00002   0.00021   1.48612
   A149       1.53321  -0.00001  -0.00007   0.00000  -0.00007   1.53314
   A150       1.63241   0.00000   0.00003   0.00005   0.00009   1.63250
   A151       1.46474   0.00000   0.00006  -0.00014  -0.00008   1.46466
   A152       1.47061  -0.00001   0.00010  -0.00003   0.00008   1.47069
   A153       3.14679   0.00000   0.00002  -0.00002   0.00000   3.14679
   A154       3.18381   0.00001   0.00013   0.00012   0.00025   3.18406
   A155       3.30480   0.00000  -0.00039  -0.00004  -0.00043   3.30437
   A156       3.15977  -0.00001  -0.00025  -0.00009  -0.00034   3.15943
   A157       3.38790   0.00001   0.00041   0.00047   0.00088   3.38878
   A158       3.00447   0.00001   0.00023   0.00002   0.00025   3.00473
   A159       3.07072   0.00001   0.00008  -0.00006   0.00002   3.07074
   A160       3.28465   0.00001   0.00002   0.00015   0.00017   3.28482
    D1        3.11372   0.00000  -0.00001  -0.00003  -0.00004   3.11368
    D2        1.00799   0.00000   0.00001  -0.00003  -0.00002   1.00797
    D3       -1.01647   0.00000   0.00001  -0.00003  -0.00002  -1.01649
    D4        1.02321   0.00000  -0.00001  -0.00003  -0.00003   1.02317
    D5       -1.08252   0.00000   0.00002  -0.00003  -0.00002  -1.08254
    D6       -3.10698   0.00000   0.00002  -0.00003  -0.00002  -3.10700
    D7       -1.08637   0.00000  -0.00001  -0.00003  -0.00004  -1.08640
    D8        3.09109   0.00000   0.00002  -0.00004  -0.00002   3.09107
    D9        1.06663   0.00000   0.00002  -0.00003  -0.00002   1.06661
   D10       -2.15660   0.00000   0.00007  -0.00002   0.00006  -2.15654
   D11        0.99554   0.00000   0.00015   0.00002   0.00017   0.99571
   D12       -0.03455   0.00000   0.00006  -0.00001   0.00005  -0.03450
   D13        3.11759   0.00000   0.00013   0.00002   0.00015   3.11775
   D14        1.98108   0.00000   0.00006  -0.00002   0.00004   1.98112
   D15       -1.14996   0.00000   0.00013   0.00002   0.00015  -1.14981
   D16       -3.12880  -0.00001   0.00005  -0.00003   0.00001  -3.12879
   D17        0.03129   0.00000   0.00008  -0.00005   0.00003   0.03132
   D18        0.00364  -0.00001  -0.00002  -0.00006  -0.00008   0.00356
   D19       -3.11946   0.00000   0.00001  -0.00008  -0.00006  -3.11952
   D20        3.13127   0.00000  -0.00002   0.00004   0.00002   3.13129
   D21       -0.02629   0.00000  -0.00011   0.00002  -0.00009  -0.02637
   D22       -0.00222   0.00001   0.00004   0.00007   0.00011  -0.00212
   D23        3.12340   0.00000  -0.00005   0.00005   0.00000   3.12340
   D24       -0.00372   0.00000  -0.00001   0.00003   0.00002  -0.00370
   D25        3.09284   0.00000  -0.00020   0.00003  -0.00016   3.09267
   D26        3.12083   0.00000  -0.00003   0.00004   0.00001   3.12084
   D27       -0.06579   0.00000  -0.00022   0.00004  -0.00018  -0.06597
   D28       -0.00003   0.00000  -0.00004  -0.00005  -0.00010  -0.00013
   D29       -3.13728   0.00000  -0.00012  -0.00002  -0.00015  -3.13743
   D30       -3.12562   0.00000   0.00005  -0.00003   0.00001  -3.12561
   D31        0.02032   0.00000  -0.00003   0.00000  -0.00004   0.02028
   D32        0.00226   0.00000   0.00003   0.00001   0.00005   0.00230
   D33       -3.09403   0.00000   0.00022   0.00001   0.00024  -3.09380
   D34        3.13939   0.00000   0.00011  -0.00002   0.00010   3.13948
   D35        0.04310   0.00000   0.00031  -0.00002   0.00029   0.04339
   D36        2.01699   0.00000   0.00010  -0.00008   0.00002   2.01701
   D37       -2.58290   0.00000   0.00007  -0.00003   0.00004  -2.58286
   D38        0.41564  -0.00001   0.00005  -0.00017  -0.00013   0.41551
   D39       -1.05373  -0.00001   0.00002  -0.00002   0.00000  -1.05373
   D40       -1.17888   0.00000  -0.00013  -0.00008  -0.00021  -1.17909
   D41        0.50442   0.00000  -0.00016  -0.00002  -0.00018   0.50423
   D42       -2.78023  -0.00001  -0.00018  -0.00017  -0.00035  -2.78059
   D43        2.03359  -0.00001  -0.00021  -0.00002  -0.00023   2.03336
   D44        1.05988   0.00000   0.00005   0.00006   0.00012   1.06000
   D45       -3.09928   0.00000   0.00006   0.00006   0.00011  -3.09917
   D46       -1.04583   0.00000   0.00003   0.00007   0.00010  -1.04573
   D47       -1.03908   0.00000   0.00004   0.00006   0.00010  -1.03899
   D48        1.08494   0.00000   0.00004   0.00005   0.00009   1.08503
   D49        3.13840   0.00000   0.00002   0.00006   0.00008   3.13848
   D50       -3.12900   0.00000   0.00004   0.00006   0.00010  -3.12891
   D51       -1.00498   0.00000   0.00004   0.00005   0.00009  -1.00489
   D52        1.04848   0.00000   0.00002   0.00007   0.00008   1.04856
   D53       -1.06905   0.00000   0.00018  -0.00016   0.00002  -1.06903
   D54        1.05455   0.00000   0.00017  -0.00016   0.00001   1.05456
   D55        3.13157   0.00000   0.00018  -0.00017   0.00001   3.13157
   D56        3.08361   0.00000   0.00017  -0.00015   0.00002   3.08363
   D57       -1.07597   0.00000   0.00016  -0.00015   0.00000  -1.07597
   D58        1.00104   0.00000   0.00016  -0.00016   0.00000   1.00104
   D59        1.04852   0.00000   0.00019  -0.00017   0.00002   1.04854
   D60       -3.11106   0.00000   0.00018  -0.00018   0.00000  -3.11106
   D61       -1.03405   0.00000   0.00018  -0.00018   0.00000  -1.03405
   D62       -0.87528   0.00000  -0.00002   0.00035   0.00032  -0.87495
   D63        2.22417   0.00000  -0.00004   0.00033   0.00029   2.22445
   D64       -3.02052   0.00000  -0.00001   0.00034   0.00032  -3.02019
   D65        0.07893   0.00000  -0.00003   0.00032   0.00029   0.07922
   D66        1.21512   0.00000  -0.00004   0.00039   0.00034   1.21546
   D67       -1.96863   0.00000  -0.00006   0.00037   0.00031  -1.96832
   D68        2.94102  -0.00001  -0.00003  -0.00007  -0.00010   2.94092
   D69       -0.15610   0.00000  -0.00001  -0.00005  -0.00006  -0.15617
   D70       -2.95524   0.00000   0.00012  -0.00001   0.00011  -2.95513
   D71        0.14318   0.00000   0.00010  -0.00003   0.00007   0.14325
   D72        0.02714   0.00000  -0.00029   0.00008  -0.00020   0.02694
   D73       -0.12248   0.00000  -0.00025   0.00007  -0.00017  -0.12265
   D74        2.38390   0.00000   0.00011  -0.00014  -0.00003   2.38386
   D75       -1.04582   0.00000  -0.00001  -0.00003  -0.00004  -1.04586
   D76        1.07731   0.00000  -0.00001  -0.00002  -0.00004   1.07727
   D77        3.09973   0.00000  -0.00002  -0.00002  -0.00004   3.09969
   D78       -3.13459   0.00000  -0.00002  -0.00003  -0.00005  -3.13464
   D79       -1.01146   0.00000  -0.00003  -0.00002  -0.00005  -1.01151
   D80        1.01096   0.00000  -0.00004  -0.00001  -0.00005   1.01091
   D81        1.06251   0.00000  -0.00001  -0.00003  -0.00004   1.06247
   D82       -3.09755   0.00000  -0.00001  -0.00002  -0.00003  -3.09759
   D83       -1.07513   0.00000  -0.00002  -0.00001  -0.00004  -1.07517
   D84       -0.07434   0.00000  -0.00018  -0.00008  -0.00027  -0.07460
   D85        3.04512   0.00000  -0.00020  -0.00001  -0.00021   3.04490
   D86       -2.19549   0.00000  -0.00018  -0.00009  -0.00027  -2.19576
   D87        0.92396   0.00000  -0.00020  -0.00002  -0.00022   0.92374
   D88        2.06021   0.00000  -0.00019  -0.00008  -0.00027   2.05993
   D89       -1.10352   0.00000  -0.00021  -0.00001  -0.00022  -1.10375
   D90        3.11744   0.00000  -0.00001   0.00005   0.00004   3.11748
   D91        0.01014   0.00000  -0.00001   0.00005   0.00004   0.01018
   D92       -0.00482   0.00000   0.00000  -0.00001  -0.00001  -0.00483
   D93       -3.11212   0.00000   0.00001  -0.00001  -0.00001  -3.11213
   D94       -3.11838   0.00000   0.00001  -0.00004  -0.00003  -3.11841
   D95       -0.00593   0.00000  -0.00005  -0.00003  -0.00008  -0.00601
   D96        0.00650   0.00000   0.00000   0.00002   0.00001   0.00651
   D97        3.11895   0.00000  -0.00006   0.00002  -0.00004   3.11891
   D98        0.00137   0.00000   0.00000   0.00000   0.00000   0.00137
   D99       -2.90804   0.00000   0.00005   0.00001   0.00006  -2.90798
   D100       3.11163   0.00000   0.00000   0.00000   0.00000   3.11163
   D101       0.20222   0.00000   0.00005   0.00002   0.00006   0.20228
   D102      -0.00600   0.00000   0.00001  -0.00002  -0.00001  -0.00602
   D103       3.09493   0.00000  -0.00003   0.00001  -0.00002   3.09490
   D104      -3.11835   0.00000   0.00007  -0.00003   0.00004  -3.11831
   D105      -0.01742   0.00000   0.00003   0.00000   0.00003  -0.01739
   D106       0.00285   0.00000   0.00000   0.00001   0.00001   0.00286
   D107       2.90878   0.00000  -0.00004   0.00000  -0.00004   2.90874
   D108      -3.09794   0.00000   0.00003  -0.00001   0.00002  -3.09793
   D109      -0.19202   0.00000  -0.00001  -0.00002  -0.00003  -0.19204
   D110      -0.57925   0.00000   0.00018   0.00004   0.00022  -0.57903
   D111      -2.10463   0.00000   0.00017   0.00005   0.00022  -2.10441
   D112       1.06816  -0.00001  -0.00009  -0.00003  -0.00012   1.06805
   D113       2.69946   0.00000  -0.00005   0.00002  -0.00003   2.69943
   D114       2.84115   0.00000   0.00023   0.00006   0.00028   2.84143
   D115       1.31577   0.00000   0.00022   0.00007   0.00028   1.31605
   D116      -1.79462  -0.00001  -0.00004  -0.00001  -0.00005  -1.79468
   D117      -0.16332   0.00000  -0.00001   0.00004   0.00003  -0.16329
   D118      -1.05893   0.00000   0.00002   0.00003   0.00005  -1.05888
   D119       3.09884   0.00000   0.00003   0.00000   0.00003   3.09888
   D120       1.07468   0.00000   0.00004   0.00000   0.00004   1.07471
   D121       1.04979   0.00000   0.00002   0.00003   0.00004   1.04983
   D122      -1.07562   0.00000   0.00003   0.00000   0.00003  -1.07560
   D123      -3.09979   0.00000   0.00003   0.00000   0.00003  -3.09976
   D124      -3.14098   0.00000   0.00004   0.00003   0.00007  -3.14091
   D125       1.01679   0.00000   0.00005   0.00001   0.00005   1.01685
   D126      -1.00738   0.00000   0.00005   0.00000   0.00006  -1.00732
   D127       0.29333   0.00000   0.00044   0.00018   0.00062   0.29395
   D128      -2.83607   0.00000   0.00048   0.00008   0.00056  -2.83551
   D129       2.41582   0.00001   0.00044   0.00020   0.00064   2.41646
   D130      -0.71359   0.00000   0.00048   0.00010   0.00059  -0.71300
   D131      -1.83286   0.00000   0.00045   0.00020   0.00065  -1.83221
   D132       1.32092   0.00000   0.00050   0.00010   0.00059   1.32151
   D133      -3.12234   0.00000   0.00005  -0.00006   0.00000  -3.12235
   D134       0.00843   0.00000   0.00002  -0.00005  -0.00003   0.00840
   D135       0.00875   0.00000   0.00002   0.00003   0.00005   0.00880
   D136       3.13952   0.00000  -0.00002   0.00004   0.00002   3.13954
   D137       3.12456   0.00000  -0.00005   0.00006   0.00002   3.12457
   D138      -0.00273   0.00000  -0.00010   0.00004  -0.00006  -0.00279
   D139      -0.00765   0.00000  -0.00001  -0.00002  -0.00003  -0.00768
   D140      -3.13494   0.00000  -0.00006  -0.00004  -0.00011  -3.13505
   D141      -0.00665   0.00000  -0.00001  -0.00004  -0.00005  -0.00670
   D142       2.96189   0.00000  -0.00031  -0.00016  -0.00046   2.96143
   D143      -3.13837   0.00000   0.00002  -0.00004  -0.00002  -3.13840
   D144      -0.16984   0.00000  -0.00027  -0.00016  -0.00044  -0.17027
   D145       0.00387   0.00000   0.00000  -0.00001   0.00000   0.00387
   D146      -3.11021   0.00000   0.00000   0.00004   0.00003  -3.11018
   D147       3.13114   0.00000   0.00006   0.00002   0.00008   3.13122
   D148       0.01706   0.00000   0.00005   0.00006   0.00011   0.01717
   D149       0.00162   0.00000   0.00000   0.00003   0.00003   0.00165
   D150      -2.97091   0.00000   0.00026   0.00014   0.00041  -2.97051
   D151       3.11568   0.00000   0.00002  -0.00002   0.00000   3.11567
   D152       0.14315   0.00000   0.00027   0.00010   0.00037   0.14352
   D153      -1.46272   0.00000  -0.00001  -0.00018  -0.00019  -1.46291
   D154       0.19618   0.00000  -0.00012  -0.00015  -0.00027   0.19591
   D155       1.70471   0.00001   0.00016  -0.00007   0.00008   1.70479
   D156      -3.10508   0.00000   0.00026  -0.00010   0.00016  -3.10492
   D157       1.47478  -0.00001  -0.00034  -0.00032  -0.00066   1.47412
   D158       3.13368   0.00000  -0.00045  -0.00029  -0.00073   3.13294
   D159      -1.64098   0.00001  -0.00017  -0.00021  -0.00038  -1.64136
   D160      -0.16758   0.00000  -0.00007  -0.00024  -0.00031  -0.16789
   D161       0.09327   0.00000   0.00033   0.00000   0.00033   0.09361
   D162      -2.48914  -0.00001  -0.00016   0.00021   0.00005  -2.48910
   D163       1.71983   0.00000  -0.00006  -0.00061  -0.00067   1.71915
   D164       0.05310   0.00000   0.00005  -0.00066  -0.00060   0.05250
   D165      -1.46734  -0.00001  -0.00020  -0.00074  -0.00094  -1.46828
   D166      -2.93059   0.00000  -0.00031  -0.00070  -0.00100  -2.93159
   D167      -0.73793   0.00001  -0.00053  -0.00035  -0.00088  -0.73881
   D168      -2.40466   0.00000  -0.00042  -0.00039  -0.00081  -2.40546
   D169       2.35809  -0.00001  -0.00067  -0.00048  -0.00115   2.35695
   D170       0.89484   0.00000  -0.00077  -0.00043  -0.00121   0.89363
   D171       0.81727   0.00001   0.00043  -0.00001   0.00043   0.81770
   D172      -2.34233   0.00001   0.00037   0.00025   0.00062  -2.34171
   D173       0.10528   0.00000  -0.00014  -0.00001  -0.00015   0.10514
   D174      -3.08969   0.00000   0.00010   0.00011   0.00020  -3.08949
   D175      -3.01899   0.00000  -0.00008  -0.00025  -0.00033  -3.01932
   D176       0.06921   0.00000   0.00016  -0.00013   0.00002   0.06923
   D177      -1.16543   0.00000   0.00042   0.00003   0.00046  -1.16497
   D178       0.88100   0.00000   0.00043   0.00002   0.00045   0.88145
   D179       3.00839   0.00000   0.00045   0.00002   0.00047   3.00885
   D180       1.95904   0.00000   0.00036   0.00027   0.00063   1.95968
   D181      -2.27772   0.00000   0.00037   0.00026   0.00063  -2.27709
   D182      -0.15033   0.00000   0.00039   0.00026   0.00064  -0.14968
   D183       3.08692   0.00000  -0.00063   0.00012  -0.00051   3.08641
   D184       1.39401   0.00000  -0.00056   0.00007  -0.00049   1.39352
   D185      -1.60519   0.00001  -0.00053   0.00022  -0.00031  -1.60550
   D186      -0.14743   0.00001  -0.00047   0.00007  -0.00039  -0.14783
   D187      -1.37032   0.00000  -0.00005  -0.00004  -0.00009  -1.37041
   D188       0.65537   0.00000  -0.00007  -0.00008  -0.00015   0.65522
   D189       2.72975   0.00000  -0.00014  -0.00003  -0.00017   2.72958
   D190       1.82454   0.00000  -0.00029  -0.00015  -0.00044   1.82410
   D191      -2.43296   0.00000  -0.00031  -0.00019  -0.00050  -2.43346
   D192      -0.35858   0.00000  -0.00037  -0.00015  -0.00052  -0.35909
   D193       0.74680   0.00000   0.00018   0.00009   0.00027   0.74707
   D194      -2.46934   0.00001   0.00010   0.00032   0.00042  -2.46891
   D195      -1.32823   0.00000   0.00020   0.00010   0.00030  -1.32793
   D196       1.73882   0.00001   0.00013   0.00032   0.00045   1.73928
   D197       2.90054   0.00000   0.00024   0.00010   0.00034   2.90088
   D198      -0.31559   0.00001   0.00017   0.00032   0.00050  -0.31510
   D199       0.90370   0.00000  -0.00033  -0.00008  -0.00041   0.90330
   D200      -2.15831  -0.00001  -0.00025  -0.00032  -0.00057  -2.15887
   D201       0.00446  -0.00001   0.00034  -0.00017   0.00017   0.00462
   D202      -2.90208  -0.00001   0.00006  -0.00016  -0.00011  -2.90219
   D203       3.06888   0.00000   0.00027   0.00006   0.00033   3.06921
   D204       0.16234   0.00000  -0.00002   0.00007   0.00005   0.16240
   D205       2.12112   0.00000   0.00014  -0.00004   0.00010   2.12122
   D206      -2.64993   0.00000   0.00017  -0.00005   0.00012  -2.64981
   D207       0.48308   0.00001   0.00038   0.00004   0.00042   0.48350
   D208      -1.16072   0.00000   0.00036  -0.00003   0.00033  -1.16039
   D209      -2.48893   0.00000   0.00041  -0.00008   0.00032  -2.48861
   D210      -0.39845   0.00000   0.00045  -0.00010   0.00035  -0.39810
   D211       1.67798   0.00000   0.00039  -0.00010   0.00029   1.67827
   D212       0.88454   0.00000   0.00013  -0.00007   0.00006   0.88459
   D213       2.97502   0.00000   0.00018  -0.00009   0.00008   2.97510
   D214      -1.23173   0.00000   0.00011  -0.00009   0.00002  -1.23171
         Item               Value     Threshold  Converged?
 Maximum Force            0.000031     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.003509     0.001800     NO 
 RMS     Displacement     0.000617     0.001200     YES
 Predicted change in Energy=-1.215346D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.823969   -2.717803   -3.553184
      2          6           0       -3.154630   -1.320725   -3.621442
      3          6           0       -1.924439   -1.188408   -2.765876
      4          6           0       -1.587331   -0.303380   -1.752519
      5          7           0       -0.809304   -2.032315   -2.893450
      6          6           0        0.141491   -1.641757   -1.982104
      7          7           0       -0.295408   -0.591451   -1.271026
      8          6           0       -5.100056   -1.096636   -0.172895
      9          6           0       -5.824557   -0.066130    0.720999
     10          6           0       -5.269024    1.370393    0.556669
     11          6           0       -3.795449    1.437689    0.951593
     12          8           0       -3.405004    0.952185    2.066839
     13          8           0       -2.951573    1.972624    0.067368
     14          6           0       -2.004601   -4.242782    3.027659
     15          6           0       -0.687687   -3.872385    3.741496
     16          6           0        0.070467   -2.766275    3.055346
     17          6           0       -0.135764   -2.066851    1.875763
     18          7           0        1.235147   -2.201205    3.603084
     19          6           0        1.678843   -1.203613    2.769542
     20          7           0        0.868690   -1.096525    1.707041
     21          6           0        4.974440   -3.709051   -1.377555
     22          6           0        5.304103   -2.352883   -2.037295
     23          6           0        4.296488   -1.291338   -1.687090
     24          6           0        3.342453   -1.216165   -0.682517
     25          7           0        4.146153   -0.096446   -2.408526
     26          6           0        3.128947    0.637752   -1.840528
     27          7           0        2.620973   -0.018262   -0.790676
     28          1           0       -4.726604   -2.736338   -4.175068
     29          1           0       -4.112124   -2.963482   -2.525003
     30          1           0       -3.157132   -3.510278   -3.920537
     31          1           0       -3.870406   -0.558399   -3.295649
     32          1           0       -2.909787   -1.088599   -4.669171
     33          1           0       -2.182718    0.495999   -1.334895
     34          1           0       -0.727894   -2.807100   -3.538605
     35          1           0        1.099183   -2.123248   -1.873630
     36          1           0       -4.032556   -1.147395    0.075128
     37          1           0       -5.194292   -0.828506   -1.234862
     38          1           0       -5.528744   -2.099126   -0.039071
     39          1           0       -6.898432   -0.063169    0.485584
     40          1           0       -5.718811   -0.357140    1.773298
     41          1           0       -5.379643    1.722657   -0.475418
     42          1           0       -5.833382    2.050776    1.210126
     43          1           0       -2.681213   -3.381685    2.976440
     44          1           0       -2.516206   -5.044513    3.571648
     45          1           0       -1.817502   -4.596258    2.005903
     46          1           0       -0.914913   -3.567251    4.774123
     47          1           0       -0.050001   -4.766830    3.814522
     48          1           0       -0.937125   -2.171015    1.163680
     49          1           0        1.659520   -2.469029    4.482032
     50          1           0        2.530829   -0.573407    2.964161
     51          1           0        4.970863   -3.628203   -0.283763
     52          1           0        3.993223   -4.079077   -1.698600
     53          1           0        5.725891   -4.457872   -1.651565
     54          1           0        5.342534   -2.479381   -3.129432
     55          1           0        6.310296   -2.033633   -1.727272
     56          1           0        3.121777   -1.931777    0.092042
     57          1           0        4.687540    0.173530   -3.220068
     58          1           0        2.775747    1.588694   -2.205276
     59          8           0       -0.830720    1.284516    1.128787
     60          1           0       -1.280295    0.935617    1.931483
     61          1           0       -1.676484    1.674964    0.579408
     62          6           0        2.774629    2.714096    1.614334
     63          8           0        2.165531    1.601942    1.626074
     64          7           0        2.150544    3.878078    1.268354
     65          6           0        0.708818    3.971732    1.007227
     66          6           0        0.301548    3.460860   -0.382185
     67          8           0        0.812393    2.383467   -0.840970
     68          7           0       -0.662664    4.150102   -1.021601
     69          1           0        0.171149    3.317655    1.706558
     70          1           0        0.389945    5.006303    1.169044
     71          1           0        2.699952    4.728438    1.233000
     72          1           0       -1.059761    4.961363   -0.558729
     73          6           0       -1.377178    3.648803   -2.212559
     74          1           0       -1.562925    4.475977   -2.904966
     75          1           0       -0.757243    2.894599   -2.700978
     76          1           0       -2.320610    3.190868   -1.892942
     77          6           0        4.235524    2.808928    2.010239
     78          1           0        4.333159    2.577258    3.077586
     79          1           0        4.806972    2.058102    1.455661
     80          1           0        4.668293    3.797901    1.829075
     81         12           0        0.818132    0.528824    0.280758
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974103      0.0737863      0.0668506
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.9319937233 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32551 LenP2D=  116697.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000154    0.000026   -0.000043 Ang=  -0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347767     A.U. after    7 cycles
            NFock=  7  Conv=0.72D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32551 LenP2D=  116697.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001514    0.000005833   -0.000001606
      3        6          -0.000000745   -0.000008122   -0.000000239
      4        6           0.000004957    0.000000915   -0.000010960
      5        7          -0.000009139    0.000004410   -0.000000073
      6        6           0.000007560   -0.000003186    0.000001441
      7        7           0.000011988   -0.000011885   -0.000006993
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000008441   -0.000003268   -0.000005645
     10        6          -0.000004070    0.000014739   -0.000004272
     11        6           0.000000751   -0.000003933    0.000012245
     12        8           0.000023566   -0.000006960   -0.000000526
     13        8           0.000008579    0.000003067   -0.000017979
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000387    0.000000872    0.000001561
     16        6           0.000007736   -0.000003019   -0.000015544
     17        6           0.000005897   -0.000007712    0.000011715
     18        7          -0.000016739    0.000008202   -0.000005083
     19        6           0.000004709   -0.000012475    0.000017810
     20        7           0.000010105   -0.000009658    0.000004100
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000001526    0.000002333   -0.000002323
     23        6           0.000002298   -0.000015600    0.000025925
     24        6          -0.000015594    0.000004084   -0.000014859
     25        7           0.000008753    0.000024077    0.000000843
     26        6          -0.000011839   -0.000005690   -0.000017295
     27        7           0.000012749   -0.000012737    0.000008278
     28        1          -0.000000257   -0.000000604    0.000000140
     29        1           0.000000735   -0.000000416   -0.000000088
     30        1          -0.000000153   -0.000000312   -0.000000675
     31        1          -0.000000640   -0.000001124    0.000003166
     32        1           0.000001396    0.000000977   -0.000000547
     33        1          -0.000002270   -0.000003582    0.000008615
     34        1          -0.000000659   -0.000002976    0.000003031
     35        1           0.000002554    0.000000493    0.000004405
     36        1          -0.000000587    0.000000174   -0.000002409
     37        1          -0.000001401    0.000000113   -0.000000398
     38        1           0.000000169   -0.000000357    0.000000371
     39        1           0.000000538    0.000001126    0.000000712
     40        1           0.000003211   -0.000002262    0.000002404
     41        1          -0.000000396    0.000000142    0.000001697
     42        1           0.000001410   -0.000003878    0.000002851
     43        1           0.000000285    0.000000137    0.000000362
     44        1           0.000000305    0.000000081   -0.000000079
     45        1           0.000000161   -0.000000082    0.000000054
     46        1           0.000002140    0.000001925   -0.000000335
     47        1          -0.000000226    0.000000910    0.000003052
     48        1          -0.000004634    0.000001793   -0.000000715
     49        1          -0.000001075    0.000001010    0.000000132
     50        1           0.000001855    0.000002594   -0.000007446
     51        1           0.000000342   -0.000000712    0.000000047
     52        1           0.000000899    0.000000208   -0.000000568
     53        1           0.000000340    0.000000248    0.000000359
     54        1           0.000002407   -0.000000749   -0.000000969
     55        1           0.000000683   -0.000001364   -0.000003035
     56        1           0.000000702    0.000002961   -0.000000962
     57        1           0.000001008    0.000000659   -0.000000665
     58        1           0.000004107   -0.000001942    0.000009200
     59        8           0.000045583    0.000005020    0.000014393
     60        1          -0.000033696    0.000004669    0.000001742
     61        1          -0.000028287   -0.000004486    0.000010225
     62        6           0.000002117   -0.000015206    0.000014831
     63        8          -0.000017323    0.000005391    0.000016868
     64        7          -0.000001974    0.000008785    0.000011621
     65        6          -0.000001812   -0.000005471   -0.000010413
     66        6           0.000013941   -0.000000571   -0.000022996
     67        8           0.000003539   -0.000003338    0.000029983
     68        7          -0.000002124   -0.000001714    0.000004505
     69        1          -0.000000758   -0.000001661   -0.000000765
     70        1          -0.000000686    0.000002801   -0.000000114
     71        1          -0.000000557   -0.000000090   -0.000005886
     72        1          -0.000002967    0.000005820   -0.000000075
     73        6          -0.000000362    0.000000005   -0.000003349
     74        1           0.000003034    0.000000499    0.000001218
     75        1           0.000005049   -0.000003409    0.000002061
     76        1          -0.000000393   -0.000000296   -0.000005249
     77        6          -0.000001897   -0.000007520   -0.000009537
     78        1           0.000003277    0.000005363    0.000004021
     79        1           0.000001326    0.000000852    0.000001184
     80        1          -0.000002796    0.000000921    0.000001549
     81       12          -0.000036468    0.000040130   -0.000061150
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000061150 RMS     0.000009494

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000027510 RMS     0.000004806
 Search for a local minimum.
 Step number  24 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24
 DE= -1.18D-07 DEPred=-1.22D-07 R= 9.74D-01
 Trust test= 9.74D-01 RLast= 5.76D-03 DXMaxT set to 4.41D-01
 ITU=  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  0
 ITU=  1 -1  1  0
     Eigenvalues ---    0.00108   0.00212   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00234   0.00336   0.00355   0.00395   0.00422
     Eigenvalues ---    0.00538   0.00607   0.00658   0.00718   0.00775
     Eigenvalues ---    0.00921   0.00959   0.01103   0.01282   0.01310
     Eigenvalues ---    0.01332   0.01364   0.01375   0.01499   0.01506
     Eigenvalues ---    0.01552   0.01731   0.01810   0.01830   0.01844
     Eigenvalues ---    0.01890   0.01907   0.01994   0.02017   0.02080
     Eigenvalues ---    0.02132   0.02201   0.02237   0.02272   0.02326
     Eigenvalues ---    0.02372   0.02500   0.02655   0.02671   0.02928
     Eigenvalues ---    0.03117   0.03542   0.03616   0.03903   0.03994
     Eigenvalues ---    0.04059   0.04194   0.04417   0.04639   0.04731
     Eigenvalues ---    0.04874   0.05159   0.05344   0.05367   0.05376
     Eigenvalues ---    0.05382   0.05394   0.05442   0.05452   0.05472
     Eigenvalues ---    0.05512   0.05514   0.05529   0.05626   0.05785
     Eigenvalues ---    0.05882   0.06600   0.06901   0.06929   0.07323
     Eigenvalues ---    0.07463   0.07527   0.07694   0.07839   0.07886
     Eigenvalues ---    0.08274   0.08752   0.09124   0.09249   0.09316
     Eigenvalues ---    0.09482   0.09622   0.09898   0.10099   0.10243
     Eigenvalues ---    0.11039   0.11400   0.11797   0.12005   0.12324
     Eigenvalues ---    0.12729   0.12933   0.12977   0.13076   0.13974
     Eigenvalues ---    0.14508   0.15072   0.15762   0.15933   0.15979
     Eigenvalues ---    0.15984   0.15988   0.15993   0.15995   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16003   0.16004   0.16005   0.16008   0.16014
     Eigenvalues ---    0.16028   0.16035   0.16044   0.16080   0.16360
     Eigenvalues ---    0.16621   0.16945   0.18475   0.20713   0.21152
     Eigenvalues ---    0.21375   0.21799   0.22063   0.22190   0.22492
     Eigenvalues ---    0.22750   0.22961   0.23184   0.23489   0.23589
     Eigenvalues ---    0.23945   0.24383   0.24599   0.24671   0.24739
     Eigenvalues ---    0.25161   0.25207   0.25502   0.27290   0.27738
     Eigenvalues ---    0.28030   0.28112   0.28167   0.28391   0.29495
     Eigenvalues ---    0.30531   0.30729   0.31416   0.31638   0.31752
     Eigenvalues ---    0.33347   0.33603   0.33629   0.33641   0.33691
     Eigenvalues ---    0.33706   0.33759   0.33768   0.33791   0.33803
     Eigenvalues ---    0.33868   0.33977   0.33982   0.34019   0.34033
     Eigenvalues ---    0.34045   0.34063   0.34079   0.34094   0.34101
     Eigenvalues ---    0.34133   0.34165   0.34174   0.34175   0.34229
     Eigenvalues ---    0.34258   0.34269   0.34283   0.34306   0.34598
     Eigenvalues ---    0.35001   0.35173   0.35877   0.36241   0.36301
     Eigenvalues ---    0.36322   0.36344   0.36384   0.36770   0.39130
     Eigenvalues ---    0.39510   0.40219   0.42467   0.42666   0.42844
     Eigenvalues ---    0.45149   0.45232   0.45256   0.45512   0.45597
     Eigenvalues ---    0.45609   0.45706   0.45773   0.48727   0.48845
     Eigenvalues ---    0.48946   0.49353   0.50022   0.54678   0.54983
     Eigenvalues ---    0.55389   0.55867   0.56568   0.71103   0.71405
     Eigenvalues ---    0.748881000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-2.70951175D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.48936   -0.31055   -0.32781    0.01837    0.13063
 Iteration  1 RMS(Cart)=  0.00065804 RMS(Int)=  0.00000014
 Iteration  2 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000012
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00000   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00000   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387   0.00000   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00000   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722   0.00000   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478   0.00000   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00000   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729   0.00000   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00000   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93029   0.00000   0.00001   0.00000   0.00002   2.93031
    R2        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
    R3        2.07056   0.00000   0.00000   0.00000   0.00000   2.07056
    R4        2.07667   0.00000   0.00000   0.00000   0.00000   2.07667
    R5        2.84268   0.00000   0.00000   0.00001   0.00001   2.84269
    R6        2.06976   0.00000   0.00000   0.00000   0.00000   2.06976
    R7        2.08004   0.00000   0.00000   0.00000   0.00000   2.08004
    R8        2.62108   0.00000   0.00001   0.00000   0.00001   2.62109
    R9        2.65369   0.00000   0.00000   0.00000  -0.00001   2.65368
   R10        2.66169   0.00000  -0.00001   0.00000  -0.00001   2.66168
   R11        2.04222   0.00000  -0.00001   0.00000  -0.00001   2.04221
   R12        2.59595   0.00001   0.00002   0.00000   0.00002   2.59597
   R13        1.91147   0.00000   0.00000   0.00000   0.00000   1.91147
   R14        2.53509   0.00001  -0.00001   0.00001   0.00000   2.53509
   R15        2.03598   0.00000   0.00001   0.00000   0.00001   2.03599
   R16        4.18438  -0.00002   0.00011  -0.00011   0.00000   4.18438
   R17        2.91893   0.00000   0.00001   0.00000   0.00001   2.91894
   R18        2.07324   0.00000   0.00000   0.00000   0.00000   2.07323
   R19        2.07745   0.00000   0.00000   0.00000   0.00000   2.07745
   R20        2.07584   0.00000   0.00000   0.00000   0.00000   2.07583
   R21        2.92707   0.00000   0.00000  -0.00002  -0.00002   2.92705
   R22        2.07753   0.00000   0.00000   0.00000   0.00000   2.07753
   R23        2.07285   0.00000   0.00000   0.00000  -0.00001   2.07284
   R24        2.88573   0.00000   0.00002   0.00000   0.00002   2.88575
   R25        2.07141   0.00000   0.00000   0.00000   0.00000   2.07141
   R26        2.07735   0.00000   0.00000   0.00000   0.00000   2.07735
   R27        2.41407   0.00000   0.00001   0.00004   0.00005   2.41412
   R28        2.52131  -0.00001  -0.00003  -0.00004  -0.00006   2.52124
   R29        4.02338  -0.00002  -0.00025  -0.00168  -0.00193   4.02145
   R30        2.65682  -0.00001  -0.00014   0.00033   0.00019   2.65701
   R31        2.91595   0.00000   0.00001   0.00000   0.00000   2.91596
   R32        2.07174   0.00000   0.00000   0.00000   0.00000   2.07174
   R33        2.07047   0.00000   0.00000   0.00000   0.00000   2.07047
   R34        2.07348   0.00000   0.00000   0.00000   0.00000   2.07348
   R35        2.84658   0.00000   0.00001   0.00001   0.00002   2.84660
   R36        2.07961   0.00000   0.00000   0.00000   0.00000   2.07960
   R37        2.08042   0.00000   0.00000   0.00000   0.00000   2.08042
   R38        2.62062   0.00001   0.00001   0.00001   0.00002   2.62064
   R39        2.65626  -0.00001   0.00000  -0.00001  -0.00001   2.65625
   R40        2.65836   0.00000  -0.00001   0.00001  -0.00001   2.65836
   R41        2.03538   0.00000   0.00000   0.00000   0.00001   2.03538
   R42        2.59578   0.00001   0.00001   0.00000   0.00001   2.59579
   R43        1.91262   0.00000   0.00000   0.00000   0.00000   1.91262
   R44        2.53303   0.00000  -0.00001   0.00000   0.00000   2.53303
   R45        2.03610   0.00000   0.00001   0.00000   0.00001   2.03611
   R46        4.08749  -0.00001  -0.00001  -0.00017  -0.00018   4.08731
   R47        2.91724   0.00000   0.00001   0.00000   0.00001   2.91725
   R48        2.07262   0.00000   0.00000   0.00000   0.00000   2.07262
   R49        2.07248   0.00000   0.00000   0.00000   0.00000   2.07248
   R50        2.07052   0.00000   0.00000   0.00000   0.00000   2.07052
   R51        2.84390   0.00000   0.00001   0.00000   0.00001   2.84391
   R52        2.07891   0.00000   0.00000   0.00000  -0.00001   2.07890
   R53        2.07909   0.00000   0.00000   0.00000   0.00000   2.07909
   R54        2.62189   0.00002   0.00001   0.00001   0.00003   2.62192
   R55        2.65292  -0.00002   0.00000  -0.00002  -0.00001   2.65291
   R56        2.65047   0.00000  -0.00001   0.00001   0.00000   2.65047
   R57        2.03595   0.00000   0.00000   0.00000   0.00001   2.03595
   R58        2.60232   0.00001   0.00000   0.00001   0.00001   2.60233
   R59        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R60        2.52869   0.00000   0.00000   0.00001   0.00001   2.52870
   R61        2.03712   0.00000   0.00000   0.00000   0.00001   2.03713
   R62        4.09574   0.00001   0.00031  -0.00005   0.00026   4.09601
   R63        1.85941   0.00001  -0.00001   0.00006   0.00005   1.85946
   R64        2.04369   0.00002   0.00005  -0.00012  -0.00007   2.04361
   R65        3.78367  -0.00002  -0.00011  -0.00011  -0.00021   3.78346
   R66        2.39632   0.00001  -0.00001   0.00001   0.00000   2.39632
   R67        2.58004  -0.00001   0.00002  -0.00002  -0.00001   2.58003
   R68        2.86588   0.00000  -0.00003   0.00000  -0.00002   2.86586
   R69        4.13023  -0.00002  -0.00044   0.00001  -0.00043   4.12980
   R70        2.77445  -0.00001  -0.00002  -0.00002  -0.00004   2.77441
   R71        1.91433   0.00000   0.00000   0.00000   0.00000   1.91433
   R72        2.90141   0.00000   0.00000   0.00000   0.00000   2.90141
   R73        2.07523   0.00000   0.00001   0.00000   0.00000   2.07523
   R74        2.06854   0.00000   0.00000   0.00000   0.00000   2.06854
   R75        2.41429   0.00001  -0.00001   0.00001   0.00001   2.41429
   R76        2.54490   0.00000  -0.00001   0.00001   0.00000   2.54490
   R77        4.09596   0.00001   0.00021   0.00033   0.00054   4.09650
   R78        1.91794   0.00000  -0.00001   0.00000  -0.00001   1.91793
   R79        2.79028  -0.00001  -0.00002  -0.00001  -0.00003   2.79025
   R80        2.06849   0.00000   0.00000   0.00000   0.00000   2.06849
   R81        2.06292   0.00000   0.00000   0.00000   0.00000   2.06292
   R82        2.07175   0.00000   0.00001   0.00000   0.00001   2.07176
   R83        2.07219   0.00000  -0.00001   0.00000  -0.00001   2.07218
   R84        2.06823   0.00000   0.00001   0.00000   0.00001   2.06824
   R85        2.06852   0.00000  -0.00001   0.00000  -0.00001   2.06851
    A1        1.92375   0.00000  -0.00001   0.00000  -0.00001   1.92374
    A2        1.93568   0.00000   0.00000   0.00000  -0.00001   1.93568
    A3        1.95312   0.00000  -0.00001   0.00000   0.00000   1.95311
    A4        1.88808   0.00000   0.00000   0.00000   0.00000   1.88809
    A5        1.87318   0.00000   0.00001   0.00000   0.00002   1.87320
    A6        1.88765   0.00000   0.00000   0.00000   0.00000   1.88764
    A7        1.99020   0.00000   0.00002   0.00000   0.00002   1.99022
    A8        1.90911   0.00000  -0.00001   0.00000  -0.00001   1.90910
    A9        1.90490   0.00000   0.00000   0.00000   0.00000   1.90490
   A10        1.87973   0.00000  -0.00001   0.00001   0.00000   1.87973
   A11        1.91869   0.00000   0.00000   0.00000  -0.00001   1.91868
   A12        1.85639   0.00000   0.00000   0.00000   0.00000   1.85639
   A13        2.30557   0.00001  -0.00001   0.00001   0.00001   2.30557
   A14        2.14704  -0.00001   0.00000   0.00000   0.00000   2.14704
   A15        1.83054   0.00000   0.00001  -0.00001   0.00000   1.83053
   A16        1.92003   0.00000  -0.00001   0.00001   0.00001   1.92004
   A17        2.24007  -0.00001   0.00000  -0.00003  -0.00003   2.24004
   A18        2.12294   0.00001   0.00001   0.00002   0.00003   2.12296
   A19        1.89494   0.00000  -0.00001   0.00001   0.00000   1.89494
   A20        2.19219   0.00000   0.00000  -0.00001  -0.00001   2.19218
   A21        2.19593   0.00000   0.00001   0.00000   0.00001   2.19594
   A22        1.92712   0.00000   0.00000  -0.00001   0.00000   1.92711
   A23        2.15913   0.00000   0.00000   0.00000   0.00000   2.15912
   A24        2.19693   0.00000   0.00000   0.00001   0.00001   2.19694
   A25        1.85214   0.00000   0.00001  -0.00001   0.00000   1.85214
   A26        2.21100   0.00000  -0.00005   0.00001  -0.00004   2.21096
   A27        2.21905   0.00000   0.00004   0.00000   0.00004   2.21909
   A28        1.93523   0.00000  -0.00002   0.00000  -0.00002   1.93521
   A29        1.93490   0.00000   0.00001   0.00000   0.00001   1.93491
   A30        1.93403   0.00000  -0.00001   0.00000   0.00000   1.93403
   A31        1.88923   0.00000   0.00002   0.00001   0.00003   1.88925
   A32        1.88595   0.00000   0.00000   0.00000   0.00000   1.88594
   A33        1.88265   0.00000   0.00000   0.00000   0.00000   1.88264
   A34        1.97046  -0.00001   0.00000  -0.00003  -0.00003   1.97043
   A35        1.91350   0.00000   0.00001   0.00001   0.00002   1.91352
   A36        1.91024   0.00000  -0.00001   0.00000  -0.00002   1.91022
   A37        1.90193   0.00000   0.00000   0.00002   0.00001   1.90195
   A38        1.88941   0.00000   0.00001  -0.00001   0.00000   1.88940
   A39        1.87581   0.00000   0.00001   0.00001   0.00002   1.87584
   A40        1.93856   0.00000  -0.00001   0.00002   0.00001   1.93856
   A41        1.94093   0.00000  -0.00001   0.00000  -0.00001   1.94092
   A42        1.90373   0.00000   0.00002   0.00002   0.00004   1.90377
   A43        1.90363   0.00000  -0.00001  -0.00002  -0.00002   1.90361
   A44        1.89062   0.00000   0.00001   0.00000   0.00001   1.89063
   A45        1.88492   0.00000   0.00000  -0.00002  -0.00002   1.88490
   A46        2.09897   0.00000  -0.00003  -0.00002  -0.00004   2.09893
   A47        2.04498   0.00001   0.00000   0.00003   0.00004   2.04501
   A48        2.13842  -0.00001   0.00002  -0.00001   0.00001   2.13843
   A49        1.82603   0.00001  -0.00015   0.00012  -0.00004   1.82599
   A50        1.82077   0.00000   0.00012  -0.00011   0.00001   1.82077
   A51        1.93884   0.00000   0.00001   0.00000   0.00001   1.93885
   A52        1.92247   0.00000   0.00000   0.00000   0.00000   1.92247
   A53        1.94184   0.00000  -0.00001   0.00000  -0.00001   1.94183
   A54        1.88573   0.00000   0.00001   0.00000   0.00001   1.88574
   A55        1.89100   0.00000   0.00000   0.00000   0.00000   1.89100
   A56        1.88203   0.00000  -0.00001   0.00000  -0.00001   1.88202
   A57        1.97696   0.00001   0.00001   0.00002   0.00003   1.97699
   A58        1.90120   0.00000   0.00001   0.00000   0.00000   1.90120
   A59        1.90711   0.00000  -0.00001  -0.00001  -0.00002   1.90709
   A60        1.90471   0.00000   0.00001   0.00000   0.00000   1.90471
   A61        1.91269   0.00000   0.00000  -0.00001  -0.00001   1.91268
   A62        1.85733   0.00000  -0.00001   0.00000  -0.00001   1.85732
   A63        2.32259   0.00000  -0.00001   0.00002   0.00001   2.32260
   A64        2.13498   0.00000   0.00001  -0.00002  -0.00001   2.13497
   A65        1.82546   0.00000   0.00000   0.00000  -0.00001   1.82546
   A66        1.92167   0.00000   0.00000   0.00000   0.00000   1.92167
   A67        2.24493   0.00000   0.00001  -0.00001   0.00000   2.24492
   A68        2.11608   0.00000   0.00000   0.00001   0.00001   2.11609
   A69        1.89984   0.00000   0.00000   0.00001   0.00001   1.89984
   A70        2.18884   0.00000  -0.00002   0.00000  -0.00002   2.18883
   A71        2.19410   0.00000   0.00002  -0.00001   0.00001   2.19411
   A72        1.92175   0.00000  -0.00001   0.00000  -0.00001   1.92175
   A73        2.17802  -0.00001  -0.00001  -0.00001  -0.00002   2.17800
   A74        2.18263   0.00001   0.00001   0.00001   0.00002   2.18266
   A75        1.85603   0.00000   0.00001  -0.00001   0.00001   1.85604
   A76        2.19040  -0.00001   0.00001   0.00005   0.00005   2.19045
   A77        2.21035   0.00001  -0.00002  -0.00004  -0.00005   2.21030
   A78        1.94136   0.00000  -0.00001   0.00000  -0.00001   1.94134
   A79        1.94159   0.00000   0.00001   0.00000   0.00001   1.94160
   A80        1.92523   0.00000   0.00000   0.00000   0.00000   1.92523
   A81        1.89008   0.00000   0.00000   0.00000   0.00000   1.89008
   A82        1.87760   0.00000   0.00000   0.00000   0.00000   1.87760
   A83        1.88580   0.00000   0.00001   0.00000   0.00001   1.88581
   A84        1.95761   0.00001   0.00000   0.00001   0.00002   1.95763
   A85        1.90785   0.00000   0.00001   0.00000   0.00002   1.90787
   A86        1.90688   0.00000  -0.00002  -0.00001  -0.00003   1.90685
   A87        1.91295   0.00000   0.00001   0.00001   0.00001   1.91296
   A88        1.91992   0.00000   0.00000  -0.00002  -0.00002   1.91990
   A89        1.85580   0.00000   0.00000   0.00000   0.00000   1.85580
   A90        2.30110   0.00000   0.00001   0.00000   0.00002   2.30112
   A91        2.15615   0.00000  -0.00001  -0.00001  -0.00002   2.15613
   A92        1.82588   0.00000   0.00000   0.00001   0.00000   1.82589
   A93        1.92213   0.00000   0.00000  -0.00001  -0.00001   1.92213
   A94        2.24643   0.00000   0.00001   0.00000   0.00000   2.24643
   A95        2.11457   0.00000   0.00000   0.00001   0.00000   2.11458
   A96        1.89751   0.00000   0.00000   0.00000   0.00001   1.89751
   A97        2.19167   0.00000  -0.00002   0.00000  -0.00002   2.19165
   A98        2.19391   0.00000   0.00002   0.00000   0.00002   2.19393
   A99        1.92052   0.00000   0.00000   0.00000   0.00000   1.92051
   A100       2.18068  -0.00001   0.00002  -0.00002   0.00000   2.18068
   A101       2.18163   0.00001  -0.00001   0.00002   0.00001   2.18164
   A102       1.85870   0.00000   0.00001   0.00000   0.00000   1.85870
   A103       2.22100  -0.00001   0.00000  -0.00001  -0.00002   2.22098
   A104       2.18936   0.00001  -0.00005   0.00001  -0.00003   2.18933
   A105       1.75698  -0.00001  -0.00012  -0.00024  -0.00036   1.75661
   A106       2.19932   0.00001   0.00019   0.00012   0.00031   2.19963
   A107       2.17139   0.00000   0.00024  -0.00006   0.00018   2.17157
   A108       2.10026   0.00001   0.00029   0.00057   0.00086   2.10112
   A109       2.12999  -0.00001  -0.00004  -0.00003  -0.00007   2.12992
   A110       2.11195   0.00000   0.00005   0.00000   0.00005   2.11200
   A111       2.04112   0.00000   0.00000   0.00002   0.00002   2.04113
   A112       2.37609   0.00001   0.00013  -0.00003   0.00010   2.37619
   A113       2.15116  -0.00001  -0.00007  -0.00004  -0.00011   2.15105
   A114       2.06757   0.00000   0.00004   0.00002   0.00006   2.06762
   A115       2.06329   0.00000   0.00004   0.00003   0.00006   2.06335
   A116       1.98254  -0.00002  -0.00004  -0.00005  -0.00009   1.98245
   A117       1.90660   0.00001   0.00002  -0.00001   0.00001   1.90661
   A118       1.89659   0.00001   0.00002   0.00002   0.00005   1.89663
   A119       1.82165   0.00001  -0.00002   0.00002   0.00001   1.82165
   A120       1.95087   0.00000   0.00004   0.00001   0.00005   1.95092
   A121       1.90304   0.00000  -0.00002   0.00001  -0.00002   1.90302
   A122       2.09382   0.00002   0.00003   0.00002   0.00005   2.09387
   A123       2.03677  -0.00001  -0.00003  -0.00001  -0.00003   2.03674
   A124       2.15003  -0.00001   0.00001  -0.00002  -0.00002   2.15002
   A125       2.13744  -0.00003  -0.00002  -0.00007  -0.00010   2.13734
   A126       2.06313   0.00000   0.00000   0.00000   0.00000   2.06313
   A127       2.15997   0.00000   0.00000  -0.00001   0.00000   2.15997
   A128       2.03745   0.00000   0.00002  -0.00001   0.00002   2.03746
   A129       1.91322   0.00000   0.00002   0.00000   0.00002   1.91324
   A130       1.89719   0.00000  -0.00001  -0.00001  -0.00002   1.89718
   A131       1.89979  -0.00001  -0.00004   0.00000  -0.00004   1.89975
   A132       1.91287   0.00000   0.00000  -0.00001  -0.00001   1.91286
   A133       1.93268   0.00000   0.00003   0.00000   0.00002   1.93270
   A134       1.90768   0.00001   0.00000   0.00002   0.00002   1.90770
   A135       1.90356   0.00001   0.00001   0.00004   0.00004   1.90361
   A136       1.90475   0.00000   0.00001  -0.00003  -0.00002   1.90474
   A137       1.97593   0.00000  -0.00002   0.00000  -0.00002   1.97591
   A138       1.87737   0.00000  -0.00001  -0.00002  -0.00003   1.87733
   A139       1.89313   0.00000   0.00002   0.00001   0.00003   1.89315
   A140       1.90659   0.00000   0.00000   0.00000   0.00000   1.90659
   A141       1.66463   0.00001   0.00004   0.00009   0.00013   1.66476
   A142       1.51493   0.00000   0.00000   0.00000  -0.00001   1.51492
   A143       1.64450   0.00000  -0.00020  -0.00002  -0.00022   1.64428
   A144       1.63974   0.00000  -0.00026  -0.00002  -0.00028   1.63946
   A145       1.68792   0.00000  -0.00005   0.00005   0.00000   1.68792
   A146       1.59437   0.00001   0.00011   0.00008   0.00020   1.59457
   A147       1.51943   0.00000   0.00022  -0.00001   0.00020   1.51963
   A148       1.48612   0.00000   0.00011  -0.00005   0.00006   1.48618
   A149       1.53314   0.00000  -0.00005  -0.00007  -0.00012   1.53302
   A150       1.63250   0.00001   0.00006   0.00006   0.00012   1.63262
   A151       1.46466  -0.00001   0.00002  -0.00006  -0.00005   1.46462
   A152       1.47069  -0.00001  -0.00002  -0.00006  -0.00008   1.47062
   A153       3.14679   0.00000   0.00000   0.00011   0.00012   3.14691
   A154       3.18406   0.00001   0.00025   0.00008   0.00033   3.18439
   A155       3.30437   0.00001  -0.00022   0.00007  -0.00015   3.30422
   A156       3.15943   0.00000  -0.00020  -0.00003  -0.00023   3.15920
   A157       3.38878   0.00000   0.00021   0.00027   0.00048   3.38926
   A158       3.00473   0.00000   0.00013  -0.00004   0.00009   3.00482
   A159       3.07074   0.00000   0.00009   0.00002   0.00011   3.07085
   A160       3.28482   0.00001   0.00004   0.00014   0.00018   3.28500
    D1        3.11368   0.00000  -0.00002   0.00001  -0.00002   3.11367
    D2        1.00797   0.00000  -0.00002   0.00000  -0.00002   1.00795
    D3       -1.01649   0.00000  -0.00002   0.00000  -0.00002  -1.01650
    D4        1.02317   0.00000  -0.00002   0.00001  -0.00001   1.02316
    D5       -1.08254   0.00000  -0.00002   0.00000  -0.00002  -1.08256
    D6       -3.10700   0.00000  -0.00002   0.00000  -0.00001  -3.10701
    D7       -1.08640   0.00000  -0.00002   0.00001  -0.00001  -1.08641
    D8        3.09107   0.00000  -0.00001   0.00000  -0.00001   3.09106
    D9        1.06661   0.00000  -0.00001   0.00001   0.00000   1.06661
   D10       -2.15654   0.00000   0.00035   0.00011   0.00046  -2.15609
   D11        0.99571   0.00000   0.00036   0.00009   0.00045   0.99616
   D12       -0.03450   0.00000   0.00034   0.00012   0.00046  -0.03405
   D13        3.11775   0.00000   0.00035   0.00010   0.00045   3.11820
   D14        1.98112   0.00000   0.00034   0.00012   0.00045   1.98158
   D15       -1.14981   0.00000   0.00035   0.00009   0.00044  -1.14937
   D16       -3.12879   0.00000   0.00000  -0.00004  -0.00004  -3.12883
   D17        0.03132   0.00000  -0.00007  -0.00009  -0.00016   0.03116
   D18        0.00356   0.00000  -0.00002  -0.00002  -0.00004   0.00352
   D19       -3.11952   0.00000  -0.00008  -0.00007  -0.00015  -3.11967
   D20        3.13129   0.00000  -0.00002   0.00001  -0.00001   3.13128
   D21       -0.02637   0.00000   0.00002   0.00006   0.00007  -0.02630
   D22       -0.00212   0.00000  -0.00001  -0.00001  -0.00002  -0.00213
   D23        3.12340   0.00000   0.00003   0.00004   0.00007   3.12347
   D24       -0.00370   0.00000   0.00004   0.00004   0.00008  -0.00362
   D25        3.09267   0.00001  -0.00007   0.00011   0.00003   3.09271
   D26        3.12084   0.00000   0.00010   0.00008   0.00018   3.12102
   D27       -0.06597   0.00000  -0.00001   0.00015   0.00014  -0.06584
   D28       -0.00013   0.00000   0.00003   0.00003   0.00006  -0.00007
   D29       -3.13743   0.00000  -0.00004   0.00001  -0.00002  -3.13745
   D30       -3.12561   0.00000   0.00000  -0.00001  -0.00002  -3.12562
   D31        0.02028   0.00000  -0.00007  -0.00003  -0.00010   0.02018
   D32        0.00230   0.00000  -0.00004  -0.00004  -0.00009   0.00222
   D33       -3.09380   0.00000   0.00007  -0.00011  -0.00004  -3.09384
   D34        3.13948   0.00000   0.00003  -0.00003   0.00000   3.13949
   D35        0.04339   0.00000   0.00015  -0.00009   0.00005   0.04344
   D36        2.01701   0.00000  -0.00023  -0.00009  -0.00031   2.01669
   D37       -2.58286   0.00000  -0.00028  -0.00004  -0.00032  -2.58318
   D38        0.41551  -0.00001  -0.00032  -0.00018  -0.00050   0.41501
   D39       -1.05373   0.00000  -0.00031  -0.00011  -0.00042  -1.05415
   D40       -1.17909   0.00000  -0.00036  -0.00001  -0.00037  -1.17946
   D41        0.50423   0.00000  -0.00042   0.00004  -0.00038   0.50386
   D42       -2.78059  -0.00001  -0.00046  -0.00010  -0.00056  -2.78114
   D43        2.03336   0.00000  -0.00045  -0.00003  -0.00048   2.03288
   D44        1.06000   0.00000   0.00010   0.00001   0.00010   1.06010
   D45       -3.09917   0.00000   0.00009   0.00002   0.00011  -3.09906
   D46       -1.04573   0.00000   0.00010   0.00004   0.00014  -1.04558
   D47       -1.03899   0.00000   0.00008   0.00000   0.00008  -1.03891
   D48        1.08503   0.00000   0.00007   0.00002   0.00009   1.08512
   D49        3.13848   0.00000   0.00008   0.00004   0.00012   3.13859
   D50       -3.12891   0.00000   0.00008   0.00000   0.00008  -3.12882
   D51       -1.00489   0.00000   0.00007   0.00002   0.00009  -1.00480
   D52        1.04856   0.00000   0.00008   0.00004   0.00012   1.04868
   D53       -1.06903   0.00000   0.00000   0.00009   0.00009  -1.06894
   D54        1.05456   0.00000  -0.00003   0.00008   0.00006   1.05462
   D55        3.13157   0.00000  -0.00002   0.00007   0.00005   3.13162
   D56        3.08363   0.00000  -0.00001   0.00008   0.00008   3.08370
   D57       -1.07597   0.00000  -0.00003   0.00007   0.00004  -1.07592
   D58        1.00104   0.00000  -0.00003   0.00006   0.00003   1.00108
   D59        1.04854   0.00000  -0.00002   0.00006   0.00004   1.04858
   D60       -3.11106   0.00000  -0.00004   0.00005   0.00001  -3.11104
   D61       -1.03405   0.00000  -0.00004   0.00004   0.00000  -1.03404
   D62       -0.87495   0.00000   0.00010   0.00023   0.00034  -0.87462
   D63        2.22445   0.00000   0.00006   0.00028   0.00034   2.22479
   D64       -3.02019   0.00000   0.00012   0.00023   0.00036  -3.01983
   D65        0.07922   0.00000   0.00008   0.00028   0.00036   0.07958
   D66        1.21546   0.00000   0.00012   0.00027   0.00039   1.21585
   D67       -1.96832   0.00000   0.00008   0.00032   0.00040  -1.96792
   D68        2.94092  -0.00001  -0.00032   0.00004  -0.00028   2.94063
   D69       -0.15617  -0.00001  -0.00027  -0.00002  -0.00029  -0.15645
   D70       -2.95513   0.00000   0.00032  -0.00005   0.00027  -2.95487
   D71        0.14325   0.00000   0.00027   0.00000   0.00027   0.14352
   D72        0.02694   0.00001   0.00007   0.00010   0.00017   0.02711
   D73       -0.12265   0.00000  -0.00018   0.00011  -0.00007  -0.12272
   D74        2.38386   0.00000   0.00024  -0.00018   0.00006   2.38392
   D75       -1.04586   0.00000  -0.00002   0.00001   0.00000  -1.04586
   D76        1.07727   0.00000   0.00000   0.00002   0.00002   1.07729
   D77        3.09969   0.00000  -0.00001   0.00001   0.00000   3.09969
   D78       -3.13464   0.00000  -0.00003   0.00001  -0.00002  -3.13466
   D79       -1.01151   0.00000  -0.00001   0.00002   0.00001  -1.01150
   D80        1.01091   0.00000  -0.00002   0.00001  -0.00001   1.01090
   D81        1.06247   0.00000  -0.00001   0.00001  -0.00001   1.06247
   D82       -3.09759   0.00000   0.00001   0.00002   0.00002  -3.09756
   D83       -1.07517   0.00000  -0.00001   0.00001   0.00000  -1.07517
   D84       -0.07460   0.00000  -0.00050  -0.00016  -0.00067  -0.07527
   D85        3.04490   0.00000  -0.00039  -0.00015  -0.00053   3.04437
   D86       -2.19576   0.00000  -0.00052  -0.00017  -0.00069  -2.19646
   D87        0.92374   0.00000  -0.00041  -0.00016  -0.00056   0.92318
   D88        2.05993   0.00000  -0.00052  -0.00016  -0.00068   2.05926
   D89       -1.10375   0.00000  -0.00040  -0.00015  -0.00055  -1.10429
   D90        3.11748   0.00000   0.00011   0.00006   0.00017   3.11765
   D91        0.01018   0.00000   0.00008   0.00005   0.00013   0.01030
   D92       -0.00483   0.00000   0.00000   0.00005   0.00005  -0.00477
   D93       -3.11213   0.00000  -0.00002   0.00004   0.00001  -3.11212
   D94       -3.11841   0.00000  -0.00008  -0.00008  -0.00016  -3.11857
   D95       -0.00601   0.00000  -0.00010  -0.00003  -0.00014  -0.00614
   D96        0.00651   0.00000   0.00001  -0.00007  -0.00006   0.00645
   D97        3.11891   0.00000  -0.00002  -0.00002  -0.00004   3.11888
   D98        0.00137   0.00000  -0.00002  -0.00001  -0.00003   0.00134
   D99       -2.90798   0.00000  -0.00002  -0.00001  -0.00003  -2.90801
   D100       3.11163   0.00000   0.00001   0.00000   0.00001   3.11164
   D101       0.20228   0.00000   0.00001   0.00000   0.00001   0.20229
   D102      -0.00602   0.00000  -0.00002   0.00007   0.00005  -0.00597
   D103       3.09490   0.00000  -0.00002   0.00003   0.00001   3.09491
   D104      -3.11831   0.00000   0.00001   0.00002   0.00002  -3.11828
   D105      -0.01739   0.00000   0.00001  -0.00002  -0.00001  -0.01740
   D106       0.00286   0.00000   0.00003  -0.00004  -0.00001   0.00285
   D107       2.90874   0.00000   0.00003  -0.00002   0.00001   2.90875
   D108      -3.09793   0.00000   0.00002   0.00000   0.00002  -3.09790
   D109      -0.19204   0.00000   0.00003   0.00002   0.00005  -0.19200
   D110      -0.57903   0.00000   0.00008   0.00013   0.00022  -0.57881
   D111      -2.10441   0.00000   0.00009   0.00012   0.00021  -2.10420
   D112       1.06805   0.00000  -0.00010   0.00012   0.00002   1.06806
   D113       2.69943   0.00000  -0.00005   0.00018   0.00013   2.69956
   D114       2.84143   0.00000   0.00008   0.00012   0.00020   2.84163
   D115       1.31605   0.00000   0.00008   0.00011   0.00019   1.31624
   D116      -1.79468   0.00000  -0.00011   0.00011   0.00000  -1.79468
   D117      -0.16329   0.00000  -0.00005   0.00016   0.00011  -0.16319
   D118      -1.05888   0.00000   0.00002   0.00001   0.00003  -1.05885
   D119       3.09888   0.00000   0.00000  -0.00001  -0.00001   3.09887
   D120       1.07471   0.00000   0.00001   0.00000   0.00000   1.07471
   D121       1.04983   0.00000   0.00002   0.00001   0.00003   1.04986
   D122      -1.07560   0.00000   0.00000  -0.00001  -0.00001  -1.07561
   D123      -3.09976   0.00000   0.00000  -0.00001   0.00000  -3.09977
   D124      -3.14091   0.00000   0.00003   0.00001   0.00005  -3.14086
   D125       1.01685   0.00000   0.00001   0.00000   0.00001   1.01685
   D126      -1.00732   0.00000   0.00002   0.00000   0.00002  -1.00730
   D127       0.29395   0.00000   0.00040   0.00032   0.00072   0.29467
   D128      -2.83551   0.00000   0.00033   0.00020   0.00054  -2.83498
   D129       2.41646   0.00000   0.00043   0.00034   0.00076   2.41723
   D130      -0.71300   0.00000   0.00036   0.00022   0.00058  -0.71242
   D131      -1.83221   0.00000   0.00043   0.00033   0.00076  -1.83145
   D132       1.32151   0.00000   0.00036   0.00021   0.00057   1.32209
   D133      -3.12235   0.00000  -0.00011  -0.00011  -0.00022  -3.12257
   D134       0.00840   0.00000  -0.00006  -0.00007  -0.00013   0.00827
   D135       0.00880   0.00000  -0.00006  -0.00001  -0.00006   0.00874
   D136       3.13954   0.00000   0.00000   0.00003   0.00003   3.13958
   D137       3.12457   0.00000   0.00010   0.00009   0.00018   3.12476
   D138      -0.00279   0.00000   0.00000   0.00006   0.00006  -0.00273
   D139      -0.00768   0.00000   0.00004  -0.00001   0.00004  -0.00764
   D140      -3.13505   0.00000  -0.00005  -0.00003  -0.00008  -3.13513
   D141      -0.00670   0.00000   0.00005   0.00001   0.00006  -0.00664
   D142       2.96143   0.00000  -0.00021  -0.00001  -0.00022   2.96121
   D143      -3.13840   0.00000   0.00000  -0.00002  -0.00002  -3.13842
   D144      -0.17027   0.00000  -0.00026  -0.00004  -0.00030  -0.17058
   D145       0.00387   0.00000  -0.00002   0.00002   0.00000   0.00387
   D146      -3.11018   0.00000   0.00001  -0.00001   0.00000  -3.11017
   D147       3.13122   0.00000   0.00008   0.00004   0.00012   3.13133
   D148       0.01717   0.00000   0.00011   0.00002   0.00012   0.01729
   D149       0.00165   0.00000  -0.00002  -0.00002  -0.00003   0.00161
   D150      -2.97051   0.00000   0.00023   0.00001   0.00023  -2.97027
   D151       3.11567   0.00000  -0.00005   0.00001  -0.00004   3.11563
   D152       0.14352   0.00000   0.00020   0.00003   0.00023   0.14375
   D153      -1.46291   0.00000  -0.00001  -0.00005  -0.00007  -1.46298
   D154       0.19591   0.00000   0.00003   0.00004   0.00006   0.19597
   D155       1.70479   0.00001   0.00026   0.00001   0.00028   1.70507
   D156      -3.10492   0.00000   0.00024  -0.00004   0.00021  -3.10471
   D157       1.47412   0.00000  -0.00031  -0.00008  -0.00039   1.47373
   D158       3.13294   0.00000  -0.00027   0.00001  -0.00026   3.13268
   D159      -1.64136   0.00000  -0.00003  -0.00002  -0.00005  -1.64141
   D160      -0.16789   0.00000  -0.00005  -0.00006  -0.00012  -0.16800
   D161       0.09361   0.00000   0.00011  -0.00013  -0.00002   0.09359
   D162      -2.48910   0.00000  -0.00044   0.00020  -0.00024  -2.48933
   D163       1.71915   0.00001   0.00022  -0.00049  -0.00027   1.71889
   D164       0.05250   0.00000   0.00018  -0.00059  -0.00041   0.05209
   D165      -1.46828  -0.00001  -0.00004  -0.00058  -0.00062  -1.46890
   D166      -2.93159   0.00000  -0.00002  -0.00051  -0.00053  -2.93212
   D167      -0.73881   0.00001  -0.00034  -0.00005  -0.00040  -0.73920
   D168      -2.40546   0.00000  -0.00038  -0.00015  -0.00053  -2.40600
   D169       2.35695   0.00000  -0.00061  -0.00015  -0.00075   2.35619
   D170       0.89363   0.00001  -0.00058  -0.00008  -0.00066   0.89297
   D171       0.81770   0.00001   0.00018   0.00038   0.00055   0.81825
   D172      -2.34171   0.00001   0.00028   0.00009   0.00037  -2.34135
   D173       0.10514   0.00000  -0.00014  -0.00020  -0.00034   0.10480
   D174      -3.08949  -0.00001   0.00003  -0.00017  -0.00014  -3.08963
   D175      -3.01932   0.00000  -0.00024   0.00008  -0.00016  -3.01948
   D176       0.06923   0.00000  -0.00006   0.00011   0.00004   0.06928
   D177      -1.16497   0.00001   0.00052   0.00044   0.00095  -1.16402
   D178       0.88145   0.00000   0.00051   0.00042   0.00093   0.88238
   D179       3.00885   0.00000   0.00050   0.00040   0.00090   3.00975
   D180       1.95968   0.00000   0.00061   0.00016   0.00077   1.96045
   D181      -2.27709   0.00000   0.00060   0.00015   0.00075  -2.27634
   D182      -0.14968   0.00000   0.00060   0.00012   0.00072  -0.14896
   D183       3.08641   0.00000  -0.00019  -0.00022  -0.00041   3.08599
   D184       1.39352   0.00001  -0.00011  -0.00028  -0.00039   1.39312
   D185      -1.60550   0.00001  -0.00007  -0.00014  -0.00021  -1.60571
   D186      -0.14783   0.00001  -0.00006  -0.00022  -0.00027  -0.14810
   D187      -1.37041   0.00000   0.00002  -0.00003  -0.00001  -1.37041
   D188       0.65522   0.00000  -0.00001  -0.00004  -0.00005   0.65517
   D189       2.72958   0.00000  -0.00002  -0.00002  -0.00004   2.72955
   D190       1.82410   0.00000  -0.00016  -0.00005  -0.00021   1.82389
   D191      -2.43346   0.00000  -0.00019  -0.00006  -0.00025  -2.43371
   D192      -0.35909   0.00000  -0.00019  -0.00005  -0.00024  -0.35933
   D193       0.74707   0.00000   0.00021   0.00005   0.00027   0.74733
   D194      -2.46891   0.00000   0.00030  -0.00004   0.00026  -2.46865
   D195      -1.32793   0.00000   0.00022   0.00008   0.00030  -1.32762
   D196       1.73928   0.00000   0.00031  -0.00001   0.00030   1.73958
   D197       2.90088   0.00000   0.00024   0.00006   0.00030   2.90118
   D198      -0.31510   0.00000   0.00033  -0.00004   0.00029  -0.31480
   D199       0.90330   0.00000  -0.00025  -0.00003  -0.00028   0.90302
   D200      -2.15887   0.00000  -0.00035   0.00007  -0.00027  -2.15915
   D201       0.00462  -0.00001   0.00004  -0.00009  -0.00005   0.00458
   D202      -2.90219   0.00000  -0.00012   0.00000  -0.00012  -2.90230
   D203       3.06921   0.00000   0.00014  -0.00018  -0.00005   3.06916
   D204       0.16240   0.00000  -0.00003  -0.00009  -0.00012   0.16228
   D205       2.12122   0.00000  -0.00001   0.00011   0.00009   2.12132
   D206      -2.64981   0.00000  -0.00001   0.00010   0.00009  -2.64972
   D207       0.48350   0.00001   0.00016   0.00013   0.00029   0.48380
   D208      -1.16039   0.00000   0.00011   0.00006   0.00016  -1.16022
   D209      -2.48861   0.00000   0.00009  -0.00003   0.00006  -2.48855
   D210      -0.39810   0.00000   0.00010  -0.00005   0.00005  -0.39805
   D211       1.67827   0.00000   0.00007  -0.00003   0.00005   1.67832
   D212       0.88459   0.00000  -0.00007   0.00006  -0.00001   0.88459
   D213       2.97510   0.00000  -0.00006   0.00004  -0.00002   2.97508
   D214      -1.23171   0.00000  -0.00009   0.00006  -0.00002  -1.23174
         Item               Value     Threshold  Converged?
 Maximum Force            0.000028     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.003325     0.001800     NO 
 RMS     Displacement     0.000658     0.001200     YES
 Predicted change in Energy=-7.552242D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.823708   -2.716769   -3.553891
      2          6           0       -3.154419   -1.319642   -3.621823
      3          6           0       -1.924182   -1.187476   -2.766295
      4          6           0       -1.587241   -0.302976   -1.752414
      5          7           0       -0.808806   -2.030963   -2.894501
      6          6           0        0.141974   -1.640669   -1.983009
      7          7           0       -0.295207   -0.590982   -1.271191
      8          6           0       -5.099826   -1.097178   -0.172858
      9          6           0       -5.824525   -0.066899    0.721146
     10          6           0       -5.269210    1.369711    0.556964
     11          6           0       -3.795607    1.437179    0.951798
     12          8           0       -3.404998    0.951241    2.066827
     13          8           0       -2.951916    1.972693    0.067798
     14          6           0       -2.004038   -4.244483    3.026235
     15          6           0       -0.687018   -3.874327    3.740005
     16          6           0        0.070794   -2.767592    3.054466
     17          6           0       -0.135445   -2.067809    1.875084
     18          7           0        1.235138   -2.202285    3.602655
     19          6           0        1.678693   -1.204274    2.769531
     20          7           0        0.868722   -1.097097    1.706900
     21          6           0        4.974837   -3.708288   -1.378941
     22          6           0        5.304613   -2.351656   -2.037679
     23          6           0        4.296743   -1.290432   -1.687215
     24          6           0        3.342772   -1.215645   -0.682533
     25          7           0        4.146177   -0.095389   -2.408338
     26          6           0        3.128945    0.638553   -1.840046
     27          7           0        2.621168   -0.017782   -0.790292
     28          1           0       -4.726385   -2.735164   -4.175719
     29          1           0       -4.111784   -2.962724   -2.525753
     30          1           0       -3.156863   -3.509121   -3.921489
     31          1           0       -3.870216   -0.557434   -3.295799
     32          1           0       -2.909643   -1.087235   -4.669505
     33          1           0       -2.182802    0.496034   -1.334341
     34          1           0       -0.727213   -2.805285   -3.540189
     35          1           0        1.099820   -2.121950   -1.874916
     36          1           0       -4.032347   -1.147840    0.075268
     37          1           0       -5.194017   -0.828903   -1.234792
     38          1           0       -5.528400   -2.099740   -0.039219
     39          1           0       -6.898402   -0.064091    0.485731
     40          1           0       -5.718706   -0.358007    1.773407
     41          1           0       -5.379925    1.722073   -0.475081
     42          1           0       -5.833625    2.049972    1.210503
     43          1           0       -2.680834   -3.383486    2.975780
     44          1           0       -2.515347   -5.046703    3.569782
     45          1           0       -1.817117   -4.597209    2.004187
     46          1           0       -0.914043   -3.569981    4.772907
     47          1           0       -0.049155   -4.768710    3.812237
     48          1           0       -0.936622   -2.172009    1.162796
     49          1           0        1.659394   -2.470260    4.481613
     50          1           0        2.530426   -0.573846    2.964570
     51          1           0        4.970779   -3.628118   -0.285101
     52          1           0        3.993809   -4.078241   -1.700636
     53          1           0        5.726514   -4.456834   -1.653086
     54          1           0        5.343546   -2.477439   -3.129878
     55          1           0        6.310633   -2.032498   -1.727001
     56          1           0        3.122281   -1.931469    0.091886
     57          1           0        4.687515    0.174874   -3.219818
     58          1           0        2.775587    1.589542   -2.204531
     59          8           0       -0.831136    1.283849    1.128856
     60          1           0       -1.281333    0.934700    1.931130
     61          1           0       -1.676638    1.674756    0.579476
     62          6           0        2.773964    2.713996    1.615199
     63          8           0        2.164874    1.601837    1.626728
     64          7           0        2.149737    3.878024    1.269642
     65          6           0        0.708030    3.971406    1.008430
     66          6           0        0.301148    3.460965   -0.381255
     67          8           0        0.812140    2.383753   -0.840315
     68          7           0       -0.662943    4.150387   -1.020660
     69          1           0        0.170468    3.316868    1.707415
     70          1           0        0.388818    5.005805    1.170665
     71          1           0        2.699008    4.728482    1.234520
     72          1           0       -1.060213    4.961438   -0.557582
     73          6           0       -1.377039    3.649535   -2.212037
     74          1           0       -1.562617    4.476965   -2.904181
     75          1           0       -0.756888    2.895573   -2.700558
     76          1           0       -2.320536    3.191413   -1.892868
     77          6           0        4.234848    2.808833    2.011097
     78          1           0        4.332676    2.576028    3.078175
     79          1           0        4.806463    2.058763    1.455660
     80          1           0        4.667298    3.798123    1.830931
     81         12           0        0.818034    0.528679    0.281250
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974065      0.0737875      0.0668502
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.9241417821 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32551 LenP2D=  116696.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000165    0.000017   -0.000055 Ang=  -0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347775     A.U. after    7 cycles
            NFock=  7  Conv=0.51D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32551 LenP2D=  116696.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001507    0.000005063   -0.000002074
      3        6          -0.000000968   -0.000010323   -0.000002081
      4        6           0.000000187    0.000006335   -0.000009479
      5        7          -0.000001471    0.000001565   -0.000001575
      6        6          -0.000001816    0.000008813    0.000000157
      7        7           0.000020465   -0.000013003    0.000002373
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000006313   -0.000001109   -0.000004332
     10        6           0.000001844    0.000008872   -0.000001105
     11        6          -0.000013262   -0.000002024   -0.000002519
     12        8           0.000025305   -0.000006434    0.000004712
     13        8           0.000011850   -0.000000832    0.000001184
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000534   -0.000000861   -0.000000058
     16        6           0.000000437   -0.000008404   -0.000008012
     17        6           0.000006423    0.000001325    0.000008623
     18        7          -0.000010660    0.000010296   -0.000000664
     19        6           0.000002581   -0.000011869    0.000007392
     20        7           0.000008616   -0.000009503    0.000000119
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000003362    0.000004348   -0.000002691
     23        6          -0.000001653   -0.000012938    0.000016923
     24        6          -0.000003208    0.000002706   -0.000014120
     25        7           0.000010151    0.000020012   -0.000003145
     26        6          -0.000008977   -0.000006732   -0.000018132
     27        7          -0.000002368   -0.000011588    0.000013814
     28        1          -0.000000078   -0.000000397    0.000000068
     29        1           0.000000587   -0.000000362    0.000000062
     30        1          -0.000000067   -0.000000159   -0.000000640
     31        1          -0.000000430   -0.000001332    0.000002121
     32        1           0.000000938    0.000000892   -0.000000037
     33        1          -0.000002234   -0.000004012    0.000008188
     34        1           0.000001139   -0.000002132    0.000002494
     35        1           0.000000127   -0.000000701    0.000004718
     36        1          -0.000000348    0.000000328   -0.000000737
     37        1          -0.000000408   -0.000000330   -0.000000259
     38        1           0.000000185    0.000000691    0.000000462
     39        1           0.000002126    0.000001239    0.000000319
     40        1           0.000001217   -0.000000679    0.000000757
     41        1           0.000000283   -0.000001230    0.000001193
     42        1           0.000001919   -0.000002341    0.000001989
     43        1           0.000000047   -0.000000184    0.000000816
     44        1           0.000000830   -0.000000011   -0.000000304
     45        1          -0.000000446   -0.000000318    0.000000096
     46        1           0.000001804    0.000000874   -0.000000699
     47        1           0.000001087    0.000000781    0.000002972
     48        1          -0.000003329    0.000001620   -0.000001533
     49        1           0.000001160    0.000000254    0.000000500
     50        1          -0.000000996    0.000003388   -0.000004826
     51        1          -0.000000238   -0.000000110   -0.000000304
     52        1           0.000000381    0.000000480   -0.000000451
     53        1          -0.000000182    0.000000183    0.000000424
     54        1           0.000001260    0.000000088   -0.000000214
     55        1           0.000001043   -0.000002792   -0.000001788
     56        1          -0.000000486    0.000002274    0.000001759
     57        1          -0.000001390   -0.000000710    0.000000786
     58        1           0.000003716    0.000001036    0.000007617
     59        8           0.000026760   -0.000004867    0.000007980
     60        1          -0.000021374    0.000010698   -0.000012175
     61        1          -0.000020340   -0.000006696    0.000009490
     62        6          -0.000009395   -0.000033435   -0.000017929
     63        8          -0.000003750    0.000019422    0.000022505
     64        7           0.000010130    0.000018530    0.000012163
     65        6          -0.000007685   -0.000000500   -0.000005970
     66        6           0.000002455    0.000001680   -0.000019642
     67        8           0.000010678   -0.000008188    0.000018387
     68        7           0.000002353   -0.000008091    0.000009544
     69        1           0.000000808   -0.000001858   -0.000002567
     70        1           0.000001003    0.000002912    0.000004258
     71        1          -0.000000818    0.000000044   -0.000005655
     72        1          -0.000005348    0.000002658   -0.000001532
     73        6          -0.000002888    0.000007246   -0.000008143
     74        1          -0.000000240    0.000000214   -0.000000182
     75        1           0.000001576   -0.000001992    0.000001014
     76        1          -0.000001463   -0.000000615    0.000002374
     77        6           0.000002512   -0.000001715    0.000000195
     78        1          -0.000001264    0.000003628    0.000004212
     79        1           0.000004042    0.000001220    0.000001227
     80        1           0.000000102    0.000000584    0.000001552
     81       12          -0.000032028    0.000029684   -0.000033768
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000033768 RMS     0.000007840

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000026133 RMS     0.000003966
 Search for a local minimum.
 Step number  25 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24   25
 DE= -8.27D-08 DEPred=-7.55D-08 R= 1.09D+00
 Trust test= 1.09D+00 RLast= 5.00D-03 DXMaxT set to 4.41D-01
 ITU=  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1
 ITU=  0  1 -1  1  0
     Eigenvalues ---    0.00112   0.00198   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00233   0.00293   0.00347   0.00367   0.00420
     Eigenvalues ---    0.00538   0.00603   0.00652   0.00709   0.00773
     Eigenvalues ---    0.00919   0.00961   0.01164   0.01271   0.01305
     Eigenvalues ---    0.01330   0.01373   0.01377   0.01486   0.01503
     Eigenvalues ---    0.01567   0.01724   0.01824   0.01834   0.01844
     Eigenvalues ---    0.01902   0.01934   0.01996   0.02065   0.02088
     Eigenvalues ---    0.02139   0.02205   0.02219   0.02272   0.02328
     Eigenvalues ---    0.02406   0.02434   0.02651   0.02692   0.02909
     Eigenvalues ---    0.03113   0.03498   0.03606   0.03929   0.04022
     Eigenvalues ---    0.04049   0.04191   0.04409   0.04695   0.04725
     Eigenvalues ---    0.04886   0.05161   0.05326   0.05364   0.05372
     Eigenvalues ---    0.05379   0.05394   0.05412   0.05452   0.05471
     Eigenvalues ---    0.05489   0.05513   0.05515   0.05538   0.05714
     Eigenvalues ---    0.05881   0.06644   0.06894   0.06925   0.07221
     Eigenvalues ---    0.07440   0.07469   0.07651   0.07727   0.07878
     Eigenvalues ---    0.08273   0.08737   0.09106   0.09262   0.09315
     Eigenvalues ---    0.09482   0.09612   0.09746   0.10092   0.10333
     Eigenvalues ---    0.11096   0.11400   0.11910   0.12076   0.12349
     Eigenvalues ---    0.12740   0.12935   0.12998   0.13079   0.13973
     Eigenvalues ---    0.14591   0.15116   0.15767   0.15952   0.15960
     Eigenvalues ---    0.15980   0.15989   0.15990   0.15994   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16003   0.16003   0.16006   0.16008   0.16011
     Eigenvalues ---    0.16023   0.16045   0.16047   0.16101   0.16135
     Eigenvalues ---    0.16612   0.17108   0.18690   0.20820   0.21129
     Eigenvalues ---    0.21307   0.21725   0.22076   0.22178   0.22234
     Eigenvalues ---    0.22751   0.22940   0.23188   0.23483   0.23585
     Eigenvalues ---    0.23936   0.24340   0.24534   0.24661   0.24717
     Eigenvalues ---    0.25005   0.25244   0.25603   0.27273   0.27740
     Eigenvalues ---    0.28031   0.28108   0.28170   0.28375   0.29525
     Eigenvalues ---    0.30476   0.30719   0.31429   0.31623   0.31732
     Eigenvalues ---    0.33262   0.33604   0.33631   0.33642   0.33692
     Eigenvalues ---    0.33700   0.33759   0.33769   0.33799   0.33804
     Eigenvalues ---    0.33875   0.33977   0.33982   0.34022   0.34031
     Eigenvalues ---    0.34045   0.34063   0.34080   0.34094   0.34102
     Eigenvalues ---    0.34131   0.34165   0.34174   0.34175   0.34229
     Eigenvalues ---    0.34256   0.34271   0.34286   0.34309   0.34586
     Eigenvalues ---    0.34851   0.35225   0.35979   0.36234   0.36296
     Eigenvalues ---    0.36317   0.36335   0.36391   0.36815   0.39006
     Eigenvalues ---    0.39457   0.39986   0.42477   0.42681   0.42828
     Eigenvalues ---    0.45179   0.45202   0.45260   0.45513   0.45586
     Eigenvalues ---    0.45605   0.45656   0.45706   0.48694   0.48786
     Eigenvalues ---    0.48863   0.49170   0.49699   0.54672   0.54978
     Eigenvalues ---    0.55387   0.55900   0.57106   0.71151   0.71466
     Eigenvalues ---    0.748331000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-1.85907185D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.41536    0.00337   -0.69949    0.12274    0.15801
 Iteration  1 RMS(Cart)=  0.00056260 RMS(Int)=  0.00000012
 Iteration  2 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000008
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00000   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00000   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387   0.00000   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00000   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722   0.00000   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478   0.00000   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00000   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729   0.00000   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00000   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93031   0.00000   0.00001   0.00000   0.00001   2.93032
    R2        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
    R3        2.07056   0.00000   0.00000   0.00000   0.00000   2.07056
    R4        2.07667   0.00000   0.00000   0.00000   0.00000   2.07666
    R5        2.84269   0.00000   0.00000   0.00000   0.00000   2.84269
    R6        2.06976   0.00000   0.00000   0.00000   0.00000   2.06976
    R7        2.08004   0.00000   0.00000   0.00000   0.00000   2.08004
    R8        2.62109   0.00000   0.00000   0.00000   0.00000   2.62109
    R9        2.65368   0.00000  -0.00001   0.00000  -0.00001   2.65368
   R10        2.66168   0.00000   0.00000   0.00000   0.00000   2.66168
   R11        2.04221   0.00000   0.00000   0.00000  -0.00001   2.04220
   R12        2.59597   0.00000   0.00001  -0.00001   0.00001   2.59598
   R13        1.91147   0.00000   0.00000   0.00000   0.00000   1.91147
   R14        2.53509   0.00001   0.00001   0.00001   0.00001   2.53510
   R15        2.03599   0.00000   0.00001   0.00000   0.00000   2.03599
   R16        4.18438  -0.00001  -0.00005  -0.00009  -0.00014   4.18423
   R17        2.91894   0.00000   0.00001   0.00000   0.00001   2.91896
   R18        2.07323   0.00000   0.00000   0.00000   0.00000   2.07323
   R19        2.07745   0.00000   0.00000   0.00000   0.00000   2.07745
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   R21        2.92705   0.00000  -0.00001   0.00000  -0.00002   2.92703
   R22        2.07753   0.00000   0.00000   0.00000   0.00000   2.07753
   R23        2.07284   0.00000  -0.00001   0.00000  -0.00001   2.07284
   R24        2.88575   0.00000   0.00002  -0.00001   0.00001   2.88576
   R25        2.07141   0.00000   0.00000   0.00000   0.00001   2.07142
   R26        2.07735   0.00000   0.00000   0.00000   0.00000   2.07735
   R27        2.41412   0.00000   0.00000   0.00004   0.00004   2.41416
   R28        2.52124   0.00000  -0.00002  -0.00003  -0.00005   2.52119
   R29        4.02145  -0.00002  -0.00027  -0.00178  -0.00205   4.01940
   R30        2.65701  -0.00001  -0.00018   0.00040   0.00022   2.65723
   R31        2.91596   0.00000   0.00000   0.00000   0.00000   2.91595
   R32        2.07174   0.00000   0.00000   0.00000   0.00000   2.07174
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   R34        2.07348   0.00000   0.00000   0.00000   0.00000   2.07349
   R35        2.84660   0.00000   0.00001   0.00000   0.00001   2.84661
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   R39        2.65625  -0.00001  -0.00002  -0.00001  -0.00002   2.65622
   R40        2.65836   0.00000   0.00000   0.00001   0.00000   2.65836
   R41        2.03538   0.00000   0.00001   0.00000   0.00001   2.03539
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   R44        2.53303   0.00000   0.00000   0.00000   0.00000   2.53302
   R45        2.03611   0.00000   0.00001   0.00000   0.00000   2.03611
   R46        4.08731  -0.00001  -0.00013  -0.00009  -0.00022   4.08709
   R47        2.91725   0.00000   0.00000  -0.00001   0.00000   2.91725
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   R54        2.62192   0.00001   0.00002   0.00000   0.00002   2.62194
   R55        2.65291  -0.00002  -0.00002  -0.00001  -0.00003   2.65287
   R56        2.65047   0.00000   0.00000   0.00000   0.00000   2.65048
   R57        2.03595   0.00000   0.00001   0.00000   0.00000   2.03595
   R58        2.60233   0.00001   0.00002   0.00001   0.00003   2.60236
   R59        1.91282   0.00000   0.00000   0.00000   0.00000   1.91282
   R60        2.52870   0.00000   0.00000   0.00000   0.00000   2.52870
   R61        2.03713   0.00000   0.00001   0.00000   0.00001   2.03713
   R62        4.09601   0.00000   0.00021  -0.00004   0.00016   4.09617
   R63        1.85946   0.00001   0.00000   0.00007   0.00007   1.85953
   R64        2.04361   0.00002   0.00007  -0.00014  -0.00006   2.04355
   R65        3.78346  -0.00001  -0.00017  -0.00004  -0.00020   3.78326
   R66        2.39632   0.00001   0.00000   0.00001   0.00001   2.39633
   R67        2.58003  -0.00002  -0.00001  -0.00002  -0.00002   2.58001
   R68        2.86586   0.00000  -0.00001   0.00000  -0.00001   2.86584
   R69        4.12980  -0.00001  -0.00038   0.00005  -0.00033   4.12947
   R70        2.77441   0.00000  -0.00002   0.00000  -0.00002   2.77438
   R71        1.91433   0.00000   0.00000   0.00000   0.00000   1.91433
   R72        2.90141   0.00000  -0.00001   0.00001   0.00000   2.90141
   R73        2.07523   0.00000   0.00000   0.00000   0.00000   2.07524
   R74        2.06854   0.00000   0.00000   0.00000  -0.00001   2.06853
   R75        2.41429   0.00001   0.00001   0.00000   0.00001   2.41430
   R76        2.54490   0.00001   0.00000   0.00001   0.00001   2.54491
   R77        4.09650   0.00001   0.00035   0.00022   0.00057   4.09707
   R78        1.91793   0.00000  -0.00001   0.00000  -0.00001   1.91792
   R79        2.79025   0.00000  -0.00002   0.00000  -0.00002   2.79023
   R80        2.06849   0.00000   0.00000   0.00000   0.00000   2.06849
   R81        2.06292   0.00000   0.00000   0.00000   0.00000   2.06292
   R82        2.07176   0.00000   0.00001  -0.00001   0.00000   2.07176
   R83        2.07218   0.00000  -0.00001  -0.00001  -0.00001   2.07217
   R84        2.06824   0.00000   0.00001   0.00001   0.00002   2.06826
   R85        2.06851   0.00000  -0.00001   0.00000  -0.00001   2.06851
    A1        1.92374   0.00000  -0.00001   0.00000  -0.00001   1.92373
    A2        1.93568   0.00000  -0.00001   0.00000  -0.00001   1.93567
    A3        1.95311   0.00000   0.00000   0.00000   0.00000   1.95311
    A4        1.88809   0.00000   0.00001   0.00000   0.00001   1.88809
    A5        1.87320   0.00000   0.00001   0.00000   0.00002   1.87322
    A6        1.88764   0.00000   0.00000   0.00000   0.00000   1.88764
    A7        1.99022   0.00000   0.00001  -0.00001   0.00000   1.99022
    A8        1.90910   0.00000  -0.00001   0.00001   0.00000   1.90910
    A9        1.90490   0.00000   0.00000   0.00000   0.00000   1.90490
   A10        1.87973   0.00000   0.00001   0.00001   0.00002   1.87974
   A11        1.91868   0.00000  -0.00001   0.00000  -0.00001   1.91867
   A12        1.85639   0.00000   0.00000   0.00000   0.00000   1.85638
   A13        2.30557   0.00001   0.00002   0.00001   0.00003   2.30560
   A14        2.14704  -0.00001  -0.00002  -0.00001  -0.00003   2.14701
   A15        1.83053   0.00000   0.00000   0.00000   0.00000   1.83054
   A16        1.92004   0.00000   0.00000   0.00000   0.00000   1.92004
   A17        2.24004  -0.00001  -0.00003  -0.00001  -0.00004   2.24000
   A18        2.12296   0.00001   0.00003   0.00001   0.00004   2.12300
   A19        1.89494   0.00000   0.00001  -0.00001   0.00000   1.89494
   A20        2.19218   0.00000  -0.00001   0.00001  -0.00001   2.19218
   A21        2.19594   0.00000   0.00001   0.00000   0.00001   2.19595
   A22        1.92711   0.00000  -0.00001   0.00001   0.00000   1.92711
   A23        2.15912   0.00000  -0.00001  -0.00001  -0.00002   2.15911
   A24        2.19694   0.00000   0.00002   0.00000   0.00002   2.19695
   A25        1.85214   0.00000   0.00000  -0.00001  -0.00001   1.85214
   A26        2.21096  -0.00001  -0.00004   0.00002  -0.00002   2.21094
   A27        2.21909   0.00001   0.00003   0.00000   0.00003   2.21913
   A28        1.93521   0.00000  -0.00002   0.00000  -0.00002   1.93519
   A29        1.93491   0.00000   0.00000   0.00000   0.00000   1.93491
   A30        1.93403   0.00000   0.00000   0.00000   0.00001   1.93404
   A31        1.88925   0.00000   0.00003   0.00000   0.00003   1.88928
   A32        1.88594   0.00000   0.00000   0.00000  -0.00001   1.88594
   A33        1.88264   0.00000   0.00000   0.00000  -0.00001   1.88263
   A34        1.97043   0.00000  -0.00003  -0.00001  -0.00004   1.97039
   A35        1.91352   0.00000   0.00001  -0.00001   0.00000   1.91352
   A36        1.91022   0.00000  -0.00001   0.00001   0.00000   1.91022
   A37        1.90195   0.00000   0.00001   0.00000   0.00001   1.90196
   A38        1.88940   0.00000   0.00000   0.00001   0.00001   1.88941
   A39        1.87584   0.00000   0.00002   0.00000   0.00002   1.87586
   A40        1.93856   0.00000  -0.00001   0.00003   0.00003   1.93859
   A41        1.94092   0.00000  -0.00001   0.00001   0.00000   1.94092
   A42        1.90377   0.00000   0.00004   0.00001   0.00005   1.90383
   A43        1.90361   0.00000  -0.00001  -0.00002  -0.00003   1.90358
   A44        1.89063   0.00000   0.00000  -0.00002  -0.00001   1.89061
   A45        1.88490   0.00000  -0.00002  -0.00002  -0.00004   1.88486
   A46        2.09893   0.00000   0.00000  -0.00002  -0.00002   2.09891
   A47        2.04501   0.00000   0.00002   0.00002   0.00004   2.04505
   A48        2.13843  -0.00001  -0.00002   0.00000  -0.00002   2.13841
   A49        1.82599   0.00001  -0.00007   0.00014   0.00007   1.82606
   A50        1.82077   0.00000   0.00005  -0.00010  -0.00005   1.82072
   A51        1.93885   0.00000   0.00001   0.00000   0.00001   1.93886
   A52        1.92247   0.00000   0.00000   0.00000   0.00000   1.92247
   A53        1.94183   0.00000   0.00000   0.00000   0.00000   1.94183
   A54        1.88574   0.00000   0.00001   0.00000   0.00001   1.88575
   A55        1.89100   0.00000   0.00000   0.00000  -0.00001   1.89100
   A56        1.88202   0.00000  -0.00001   0.00000  -0.00001   1.88202
   A57        1.97699   0.00000   0.00003   0.00001   0.00004   1.97703
   A58        1.90120   0.00000   0.00001   0.00000   0.00001   1.90121
   A59        1.90709   0.00000  -0.00002   0.00000  -0.00002   1.90707
   A60        1.90471   0.00000   0.00000   0.00000   0.00000   1.90471
   A61        1.91268   0.00000  -0.00002  -0.00001  -0.00003   1.91265
   A62        1.85732   0.00000  -0.00001   0.00000  -0.00001   1.85731
   A63        2.32260   0.00000   0.00002   0.00002   0.00003   2.32264
   A64        2.13497   0.00000  -0.00002  -0.00001  -0.00003   2.13494
   A65        1.82546   0.00000   0.00000  -0.00001   0.00000   1.82546
   A66        1.92167   0.00000  -0.00001   0.00001   0.00000   1.92167
   A67        2.24492   0.00000  -0.00001  -0.00001  -0.00002   2.24490
   A68        2.11609   0.00000   0.00002   0.00001   0.00002   2.11611
   A69        1.89984   0.00000   0.00000   0.00001   0.00001   1.89985
   A70        2.18883   0.00000  -0.00001   0.00000  -0.00001   2.18881
   A71        2.19411   0.00000   0.00001  -0.00001   0.00000   2.19411
   A72        1.92175   0.00000  -0.00001   0.00000  -0.00001   1.92174
   A73        2.17800   0.00000  -0.00003   0.00000  -0.00003   2.17797
   A74        2.18266   0.00001   0.00004   0.00000   0.00004   2.18269
   A75        1.85604   0.00000   0.00001  -0.00001   0.00000   1.85604
   A76        2.19045  -0.00001   0.00001   0.00004   0.00005   2.19050
   A77        2.21030   0.00001  -0.00001  -0.00004  -0.00005   2.21025
   A78        1.94134   0.00000  -0.00001   0.00000  -0.00001   1.94133
   A79        1.94160   0.00000   0.00001   0.00000   0.00001   1.94161
   A80        1.92523   0.00000   0.00000   0.00000   0.00000   1.92523
   A81        1.89008   0.00000   0.00000   0.00000   0.00000   1.89008
   A82        1.87760   0.00000   0.00000   0.00000   0.00000   1.87760
   A83        1.88581   0.00000   0.00001   0.00000   0.00001   1.88581
   A84        1.95763   0.00001   0.00002   0.00000   0.00002   1.95765
   A85        1.90787   0.00000   0.00001   0.00000   0.00002   1.90789
   A86        1.90685   0.00000  -0.00002   0.00000  -0.00002   1.90683
   A87        1.91296   0.00000   0.00002   0.00000   0.00002   1.91298
   A88        1.91990   0.00000  -0.00003  -0.00001  -0.00004   1.91987
   A89        1.85580   0.00000   0.00000   0.00000   0.00000   1.85579
   A90        2.30112   0.00000   0.00000   0.00000   0.00000   2.30112
   A91        2.15613   0.00000   0.00000   0.00000   0.00000   2.15613
   A92        1.82589   0.00000   0.00000   0.00000   0.00000   1.82589
   A93        1.92213   0.00000  -0.00001   0.00000  -0.00001   1.92212
   A94        2.24643   0.00000   0.00000   0.00000   0.00000   2.24643
   A95        2.11458   0.00000   0.00001   0.00000   0.00001   2.11459
   A96        1.89751   0.00000   0.00001   0.00000   0.00001   1.89752
   A97        2.19165   0.00000  -0.00002   0.00001  -0.00001   2.19164
   A98        2.19393   0.00000   0.00001  -0.00001   0.00000   2.19393
   A99        1.92051   0.00000  -0.00001   0.00000  -0.00001   1.92050
   A100       2.18068  -0.00001  -0.00002  -0.00001  -0.00003   2.18065
   A101       2.18164   0.00001   0.00003   0.00001   0.00004   2.18168
   A102       1.85870   0.00000   0.00001   0.00000   0.00001   1.85871
   A103       2.22098  -0.00001  -0.00006  -0.00002  -0.00008   2.22090
   A104       2.18933   0.00001   0.00003   0.00003   0.00006   2.18939
   A105       1.75661   0.00000  -0.00009  -0.00018  -0.00027   1.75635
   A106       2.19963   0.00001   0.00011   0.00010   0.00021   2.19984
   A107       2.17157  -0.00001   0.00017  -0.00007   0.00010   2.17167
   A108       2.10112  -0.00001   0.00017   0.00057   0.00074   2.10186
   A109       2.12992  -0.00001  -0.00003   0.00000  -0.00002   2.12990
   A110       2.11200   0.00000   0.00003  -0.00001   0.00002   2.11202
   A111       2.04113   0.00001   0.00000   0.00001   0.00001   2.04114
   A112       2.37619   0.00001   0.00016  -0.00003   0.00013   2.37632
   A113       2.15105  -0.00001  -0.00006   0.00000  -0.00006   2.15098
   A114       2.06762   0.00000   0.00003   0.00001   0.00003   2.06766
   A115       2.06335   0.00000   0.00004   0.00000   0.00004   2.06339
   A116       1.98245   0.00000  -0.00008  -0.00003  -0.00011   1.98234
   A117       1.90661   0.00000   0.00004  -0.00001   0.00002   1.90663
   A118       1.89663   0.00000   0.00003  -0.00001   0.00003   1.89666
   A119       1.82165   0.00001  -0.00001   0.00005   0.00005   1.82170
   A120       1.95092   0.00000   0.00003  -0.00002   0.00001   1.95093
   A121       1.90302   0.00000  -0.00001   0.00001   0.00000   1.90303
   A122       2.09387   0.00001   0.00004  -0.00001   0.00003   2.09390
   A123       2.03674   0.00000  -0.00002   0.00001  -0.00001   2.03673
   A124       2.15002  -0.00001  -0.00001  -0.00001  -0.00002   2.15000
   A125       2.13734  -0.00003  -0.00011  -0.00010  -0.00021   2.13713
   A126       2.06313   0.00000   0.00000   0.00000   0.00001   2.06314
   A127       2.15997  -0.00001  -0.00001  -0.00001  -0.00002   2.15994
   A128       2.03746   0.00000   0.00001  -0.00001   0.00000   2.03747
   A129       1.91324   0.00000   0.00001  -0.00001   0.00000   1.91323
   A130       1.89718   0.00000  -0.00001   0.00000  -0.00001   1.89716
   A131       1.89975   0.00000  -0.00002   0.00001  -0.00001   1.89974
   A132       1.91286   0.00000  -0.00002   0.00000  -0.00002   1.91284
   A133       1.93270   0.00000   0.00001   0.00000   0.00001   1.93271
   A134       1.90770   0.00000   0.00003   0.00001   0.00004   1.90774
   A135       1.90361   0.00000   0.00002  -0.00002   0.00001   1.90361
   A136       1.90474   0.00000   0.00000   0.00001   0.00001   1.90474
   A137       1.97591   0.00000  -0.00002   0.00001  -0.00001   1.97590
   A138       1.87733   0.00000  -0.00003  -0.00001  -0.00003   1.87730
   A139       1.89315   0.00000   0.00003   0.00001   0.00004   1.89319
   A140       1.90659   0.00000  -0.00001  -0.00001  -0.00001   1.90658
   A141       1.66476   0.00001   0.00015   0.00006   0.00022   1.66498
   A142       1.51492   0.00000  -0.00001  -0.00002  -0.00004   1.51488
   A143       1.64428   0.00000  -0.00011   0.00005  -0.00007   1.64421
   A144       1.63946   0.00000  -0.00020   0.00002  -0.00018   1.63928
   A145       1.68792   0.00000  -0.00003   0.00005   0.00002   1.68793
   A146       1.59457   0.00001   0.00013   0.00006   0.00019   1.59476
   A147       1.51963   0.00000   0.00014  -0.00005   0.00009   1.51972
   A148       1.48618  -0.00001   0.00001  -0.00006  -0.00006   1.48612
   A149       1.53302   0.00000  -0.00005  -0.00006  -0.00010   1.53292
   A150       1.63262   0.00000   0.00007   0.00004   0.00011   1.63273
   A151       1.46462  -0.00001  -0.00003  -0.00006  -0.00009   1.46452
   A152       1.47062   0.00000  -0.00010  -0.00003  -0.00013   1.47048
   A153       3.14691   0.00000   0.00000  -0.00002  -0.00002   3.14689
   A154       3.18439   0.00000   0.00029   0.00002   0.00030   3.18470
   A155       3.30422   0.00000  -0.00005   0.00009   0.00004   3.30426
   A156       3.15920   0.00000  -0.00013   0.00002  -0.00010   3.15909
   A157       3.38926   0.00000   0.00009   0.00043   0.00051   3.38977
   A158       3.00482  -0.00001   0.00003  -0.00009  -0.00006   3.00476
   A159       3.07085   0.00000   0.00008   0.00001   0.00009   3.07094
   A160       3.28500   0.00001   0.00009   0.00012   0.00020   3.28520
    D1        3.11367   0.00000  -0.00002   0.00001   0.00000   3.11366
    D2        1.00795   0.00000  -0.00003   0.00001  -0.00002   1.00793
    D3       -1.01650   0.00000  -0.00002   0.00000  -0.00002  -1.01653
    D4        1.02316   0.00000  -0.00002   0.00002   0.00000   1.02316
    D5       -1.08256   0.00000  -0.00003   0.00001  -0.00002  -1.08258
    D6       -3.10701   0.00000  -0.00002   0.00000  -0.00002  -3.10703
    D7       -1.08641   0.00000  -0.00001   0.00002   0.00001  -1.08640
    D8        3.09106   0.00000  -0.00002   0.00001  -0.00001   3.09105
    D9        1.06661   0.00000  -0.00001   0.00001  -0.00001   1.06660
   D10       -2.15609   0.00000   0.00044   0.00005   0.00048  -2.15560
   D11        0.99616   0.00000   0.00045  -0.00003   0.00042   0.99657
   D12       -0.03405   0.00000   0.00044   0.00005   0.00049  -0.03355
   D13        3.11820   0.00000   0.00045  -0.00002   0.00043   3.11863
   D14        1.98158   0.00000   0.00043   0.00006   0.00049   1.98207
   D15       -1.14937   0.00000   0.00045  -0.00002   0.00043  -1.14894
   D16       -3.12883   0.00000  -0.00006   0.00000  -0.00006  -3.12890
   D17        0.03116   0.00000  -0.00016  -0.00009  -0.00025   0.03091
   D18        0.00352   0.00000  -0.00007   0.00006  -0.00001   0.00351
   D19       -3.11967   0.00000  -0.00017  -0.00002  -0.00019  -3.11987
   D20        3.13128   0.00000   0.00005   0.00001   0.00005   3.13134
   D21       -0.02630   0.00000   0.00010   0.00006   0.00015  -0.02615
   D22       -0.00213   0.00000   0.00006  -0.00005   0.00000  -0.00213
   D23        3.12347   0.00000   0.00011   0.00000   0.00011   3.12357
   D24       -0.00362   0.00000   0.00006  -0.00005   0.00001  -0.00361
   D25        3.09271   0.00000   0.00007   0.00010   0.00017   3.09288
   D26        3.12102   0.00000   0.00015   0.00003   0.00018   3.12120
   D27       -0.06584   0.00000   0.00017   0.00017   0.00034  -0.06550
   D28       -0.00007   0.00000  -0.00002   0.00003   0.00001  -0.00006
   D29       -3.13745   0.00000  -0.00002   0.00004   0.00001  -3.13744
   D30       -3.12562   0.00000  -0.00007  -0.00002  -0.00010  -3.12572
   D31        0.02018   0.00000  -0.00008  -0.00001  -0.00009   0.02009
   D32        0.00222   0.00000  -0.00003   0.00001  -0.00001   0.00220
   D33       -3.09384   0.00000  -0.00003  -0.00013  -0.00017  -3.09401
   D34        3.13949   0.00000  -0.00002   0.00000  -0.00002   3.13947
   D35        0.04344   0.00000  -0.00003  -0.00014  -0.00018   0.04326
   D36        2.01669   0.00000  -0.00037  -0.00005  -0.00041   2.01628
   D37       -2.58318   0.00000  -0.00041   0.00000  -0.00041  -2.58359
   D38        0.41501  -0.00001  -0.00050  -0.00012  -0.00061   0.41440
   D39       -1.05415   0.00000  -0.00045  -0.00006  -0.00051  -1.05466
   D40       -1.17946   0.00000  -0.00036   0.00013  -0.00023  -1.17969
   D41        0.50386   0.00000  -0.00040   0.00018  -0.00022   0.50363
   D42       -2.78114  -0.00001  -0.00049   0.00006  -0.00043  -2.78157
   D43        2.03288   0.00000  -0.00044   0.00012  -0.00032   2.03256
   D44        1.06010   0.00000   0.00008   0.00006   0.00014   1.06024
   D45       -3.09906   0.00000   0.00008   0.00004   0.00013  -3.09893
   D46       -1.04558   0.00000   0.00011   0.00005   0.00016  -1.04543
   D47       -1.03891   0.00000   0.00006   0.00006   0.00012  -1.03879
   D48        1.08512   0.00000   0.00006   0.00004   0.00011   1.08522
   D49        3.13859   0.00000   0.00009   0.00005   0.00014   3.13873
   D50       -3.12882   0.00000   0.00006   0.00006   0.00012  -3.12870
   D51       -1.00480   0.00000   0.00007   0.00004   0.00011  -1.00469
   D52        1.04868   0.00000   0.00009   0.00004   0.00014   1.04881
   D53       -1.06894   0.00000  -0.00004  -0.00011  -0.00015  -1.06910
   D54        1.05462   0.00000  -0.00006  -0.00011  -0.00017   1.05445
   D55        3.13162   0.00000  -0.00007  -0.00012  -0.00019   3.13143
   D56        3.08370   0.00000  -0.00004  -0.00009  -0.00013   3.08357
   D57       -1.07592   0.00000  -0.00007  -0.00009  -0.00015  -1.07608
   D58        1.00108   0.00000  -0.00007  -0.00010  -0.00017   1.00091
   D59        1.04858   0.00000  -0.00007  -0.00010  -0.00018   1.04841
   D60       -3.11104   0.00000  -0.00010  -0.00010  -0.00019  -3.11124
   D61       -1.03404   0.00000  -0.00010  -0.00011  -0.00021  -1.03425
   D62       -0.87462   0.00000   0.00023   0.00013   0.00036  -0.87426
   D63        2.22479   0.00000   0.00019   0.00010   0.00029   2.22508
   D64       -3.01983   0.00000   0.00025   0.00012   0.00036  -3.01947
   D65        0.07958   0.00000   0.00021   0.00008   0.00029   0.07987
   D66        1.21585   0.00000   0.00028   0.00016   0.00044   1.21629
   D67       -1.96792   0.00000   0.00024   0.00013   0.00037  -1.96755
   D68        2.94063  -0.00001  -0.00039   0.00005  -0.00034   2.94029
   D69       -0.15645   0.00000  -0.00035   0.00009  -0.00027  -0.15672
   D70       -2.95487   0.00000   0.00032  -0.00013   0.00020  -2.95467
   D71        0.14352   0.00000   0.00028  -0.00016   0.00012   0.14364
   D72        0.02711   0.00001   0.00031  -0.00001   0.00030   0.02740
   D73       -0.12272   0.00000  -0.00004   0.00011   0.00007  -0.12265
   D74        2.38392   0.00001   0.00023  -0.00024  -0.00001   2.38391
   D75       -1.04586   0.00000  -0.00001   0.00001   0.00000  -1.04586
   D76        1.07729   0.00000   0.00002   0.00002   0.00004   1.07733
   D77        3.09969   0.00000   0.00001   0.00002   0.00003   3.09972
   D78       -3.13466   0.00000  -0.00002   0.00001  -0.00001  -3.13467
   D79       -1.01150   0.00000   0.00001   0.00001   0.00003  -1.01148
   D80        1.01090   0.00000   0.00000   0.00001   0.00001   1.01091
   D81        1.06247   0.00000  -0.00001   0.00001   0.00000   1.06247
   D82       -3.09756   0.00000   0.00002   0.00001   0.00004  -3.09753
   D83       -1.07517   0.00000   0.00001   0.00001   0.00002  -1.07514
   D84       -0.07527   0.00000  -0.00062  -0.00017  -0.00079  -0.07606
   D85        3.04437   0.00000  -0.00047  -0.00007  -0.00054   3.04383
   D86       -2.19646   0.00000  -0.00065  -0.00018  -0.00083  -2.19729
   D87        0.92318   0.00000  -0.00050  -0.00008  -0.00058   0.92260
   D88        2.05926   0.00000  -0.00063  -0.00017  -0.00081   2.05845
   D89       -1.10429   0.00000  -0.00048  -0.00007  -0.00056  -1.10485
   D90        3.11765   0.00000   0.00016  -0.00001   0.00015   3.11780
   D91        0.01030   0.00000   0.00012   0.00005   0.00018   0.01048
   D92       -0.00477   0.00000   0.00002  -0.00009  -0.00007  -0.00484
   D93       -3.11212   0.00000  -0.00001  -0.00003  -0.00004  -3.11216
   D94       -3.11857   0.00000  -0.00014   0.00006  -0.00008  -3.11866
   D95       -0.00614   0.00000  -0.00012  -0.00002  -0.00014  -0.00629
   D96        0.00645   0.00000  -0.00003   0.00013   0.00011   0.00656
   D97        3.11888   0.00000   0.00000   0.00005   0.00005   3.11892
   D98        0.00134   0.00000  -0.00001   0.00002   0.00001   0.00135
   D99       -2.90801   0.00000  -0.00006   0.00003  -0.00003  -2.90804
   D100       3.11164   0.00000   0.00002  -0.00004  -0.00002   3.11162
   D101       0.20229   0.00000  -0.00003  -0.00003  -0.00005   0.20223
   D102      -0.00597   0.00000   0.00002  -0.00013  -0.00011  -0.00608
   D103       3.09491   0.00000   0.00001  -0.00007  -0.00006   3.09485
   D104      -3.11828   0.00000   0.00000  -0.00005  -0.00005  -3.11833
   D105      -0.01740   0.00000  -0.00002   0.00002   0.00000  -0.01740
   D106       0.00285   0.00000  -0.00001   0.00007   0.00006   0.00291
   D107       2.90875   0.00000   0.00004   0.00007   0.00011   2.90887
   D108      -3.09790   0.00000   0.00001   0.00001   0.00001  -3.09789
   D109      -0.19200   0.00000   0.00006   0.00001   0.00007  -0.19193
   D110      -0.57881   0.00000   0.00005   0.00015   0.00020  -0.57861
   D111      -2.10420   0.00000   0.00005   0.00016   0.00021  -2.10399
   D112       1.06806   0.00000  -0.00004   0.00020   0.00016   1.06822
   D113       2.69956   0.00000   0.00003   0.00023   0.00026   2.69981
   D114       2.84163   0.00000   0.00000   0.00015   0.00015   2.84178
   D115       1.31624   0.00000  -0.00001   0.00016   0.00016   1.31640
   D116      -1.79468   0.00000  -0.00010   0.00020   0.00010  -1.79458
   D117      -0.16319   0.00000  -0.00003   0.00024   0.00020  -0.16298
   D118      -1.05885   0.00000   0.00003   0.00000   0.00003  -1.05881
   D119       3.09887   0.00000  -0.00001   0.00000  -0.00002   3.09885
   D120       1.07471   0.00000  -0.00001   0.00000  -0.00001   1.07470
   D121       1.04986   0.00000   0.00002   0.00000   0.00003   1.04988
   D122      -1.07561   0.00000  -0.00002   0.00000  -0.00002  -1.07563
   D123      -3.09977   0.00000  -0.00001   0.00000  -0.00002  -3.09979
   D124      -3.14086   0.00000   0.00004   0.00000   0.00004  -3.14082
   D125       1.01685   0.00000   0.00000   0.00000  -0.00001   1.01685
   D126      -1.00730   0.00000   0.00000   0.00000   0.00000  -1.00731
   D127       0.29467   0.00000   0.00041   0.00019   0.00060   0.29527
   D128      -2.83498   0.00000   0.00022   0.00017   0.00039  -2.83459
   D129       2.41723   0.00000   0.00045   0.00020   0.00064   2.41787
   D130      -0.71242   0.00000   0.00026   0.00018   0.00043  -0.71199
   D131      -1.83145   0.00000   0.00044   0.00019   0.00063  -1.83082
   D132       1.32209   0.00000   0.00025   0.00018   0.00042   1.32251
   D133      -3.12257   0.00000  -0.00016  -0.00004  -0.00020  -3.12277
   D134       0.00827   0.00000  -0.00012  -0.00005  -0.00017   0.00810
   D135       0.00874   0.00000   0.00000  -0.00002  -0.00002   0.00872
   D136       3.13958   0.00000   0.00005  -0.00004   0.00001   3.13958
   D137       3.12476   0.00000   0.00015   0.00005   0.00020   3.12495
   D138      -0.00273   0.00000   0.00008   0.00005   0.00012  -0.00261
   D139      -0.00764   0.00000   0.00000   0.00004   0.00004  -0.00761
   D140      -3.13513   0.00000  -0.00007   0.00003  -0.00004  -3.13517
   D141      -0.00664   0.00000   0.00000   0.00000   0.00000  -0.00664
   D142       2.96121   0.00000  -0.00013   0.00005  -0.00008   2.96113
   D143      -3.13842   0.00000  -0.00004   0.00001  -0.00003  -3.13845
   D144      -0.17058   0.00000  -0.00017   0.00006  -0.00011  -0.17068
   D145       0.00387   0.00000   0.00000  -0.00004  -0.00004   0.00383
   D146      -3.11017   0.00000   0.00004  -0.00001   0.00003  -3.11015
   D147       3.13133   0.00000   0.00007  -0.00004   0.00003   3.13137
   D148       0.01729   0.00000   0.00011  -0.00001   0.00010   0.01739
   D149       0.00161   0.00000   0.00000   0.00002   0.00003   0.00164
   D150      -2.97027   0.00000   0.00014  -0.00002   0.00012  -2.97015
   D151       3.11563   0.00000  -0.00004  -0.00001  -0.00004   3.11559
   D152       0.14375   0.00000   0.00010  -0.00004   0.00005   0.14380
   D153      -1.46298   0.00000  -0.00007  -0.00012  -0.00019  -1.46317
   D154       0.19597   0.00000   0.00008  -0.00006   0.00002   0.19599
   D155       1.70507   0.00000   0.00022  -0.00012   0.00010   1.70517
   D156      -3.10471   0.00000   0.00012  -0.00014  -0.00002  -3.10474
   D157       1.47373   0.00000  -0.00023  -0.00007  -0.00029   1.47344
   D158       3.13268   0.00000  -0.00007  -0.00001  -0.00008   3.13260
   D159      -1.64141   0.00000   0.00007  -0.00007   0.00000  -1.64141
   D160      -0.16800   0.00000  -0.00003  -0.00009  -0.00012  -0.16813
   D161       0.09359   0.00000  -0.00009   0.00002  -0.00007   0.09352
   D162      -2.48933   0.00000  -0.00044   0.00030  -0.00013  -2.48947
   D163       1.71889   0.00000   0.00019  -0.00049  -0.00029   1.71859
   D164       0.05209   0.00000   0.00003  -0.00056  -0.00052   0.05157
   D165      -1.46890   0.00000  -0.00011  -0.00051  -0.00063  -1.46953
   D166      -2.93212   0.00000   0.00000  -0.00047  -0.00047  -2.93259
   D167      -0.73920   0.00000  -0.00015  -0.00013  -0.00028  -0.73948
   D168      -2.40600   0.00000  -0.00031  -0.00020  -0.00051  -2.40651
   D169       2.35619   0.00000  -0.00045  -0.00016  -0.00061   2.35558
   D170       0.89297   0.00000  -0.00034  -0.00012  -0.00046   0.89252
   D171       0.81825   0.00001   0.00013   0.00005   0.00018   0.81843
   D172      -2.34135   0.00001   0.00018   0.00027   0.00045  -2.34090
   D173       0.10480   0.00000  -0.00016  -0.00003  -0.00020   0.10460
   D174      -3.08963   0.00000  -0.00007   0.00004  -0.00003  -3.08966
   D175      -3.01948   0.00000  -0.00021  -0.00025  -0.00046  -3.01994
   D176       0.06928  -0.00001  -0.00012  -0.00018  -0.00029   0.06898
   D177      -1.16402   0.00000   0.00060   0.00006   0.00067  -1.16335
   D178       0.88238   0.00000   0.00058   0.00005   0.00064   0.88302
   D179       3.00975   0.00000   0.00056   0.00006   0.00062   3.01037
   D180       1.96045   0.00000   0.00065   0.00028   0.00093   1.96138
   D181      -2.27634   0.00000   0.00063   0.00026   0.00090  -2.27544
   D182      -0.14896   0.00000   0.00061   0.00027   0.00088  -0.14808
   D183       3.08599   0.00001  -0.00001   0.00004   0.00003   3.08602
   D184       1.39312   0.00001   0.00004  -0.00002   0.00001   1.39314
   D185      -1.60571   0.00001   0.00012   0.00009   0.00021  -1.60550
   D186      -0.14810   0.00000   0.00008   0.00002   0.00010  -0.14800
   D187      -1.37041  -0.00001   0.00006  -0.00004   0.00001  -1.37040
   D188       0.65517   0.00000   0.00002   0.00000   0.00002   0.65519
   D189       2.72955   0.00000   0.00005   0.00001   0.00006   2.72960
   D190       1.82389   0.00000  -0.00004  -0.00011  -0.00015   1.82374
   D191      -2.43371   0.00000  -0.00007  -0.00007  -0.00014  -2.43385
   D192      -0.35933   0.00000  -0.00004  -0.00006  -0.00011  -0.35944
   D193       0.74733   0.00000   0.00014  -0.00004   0.00010   0.74743
   D194      -2.46865   0.00000   0.00029  -0.00011   0.00018  -2.46848
   D195      -1.32762   0.00000   0.00014  -0.00005   0.00010  -1.32753
   D196       1.73958   0.00000   0.00029  -0.00011   0.00018   1.73975
   D197       2.90118   0.00000   0.00014  -0.00009   0.00006   2.90124
   D198      -0.31480   0.00000   0.00029  -0.00015   0.00014  -0.31467
   D199       0.90302   0.00001  -0.00010   0.00009  -0.00001   0.90301
   D200      -2.15915   0.00001  -0.00026   0.00016  -0.00010  -2.15925
   D201       0.00458   0.00000  -0.00015  -0.00005  -0.00020   0.00438
   D202      -2.90230   0.00000  -0.00018   0.00004  -0.00015  -2.90245
   D203       3.06916   0.00000   0.00000  -0.00012  -0.00012   3.06904
   D204       0.16228   0.00000  -0.00003  -0.00003  -0.00006   0.16222
   D205       2.12132   0.00000  -0.00006   0.00000  -0.00005   2.12127
   D206      -2.64972   0.00000  -0.00006  -0.00002  -0.00009  -2.64981
   D207       0.48380   0.00000   0.00004  -0.00004   0.00000   0.48380
   D208      -1.16022   0.00000  -0.00005  -0.00008  -0.00013  -1.16035
   D209      -2.48855   0.00000  -0.00011   0.00000  -0.00011  -2.48866
   D210      -0.39805   0.00000  -0.00014  -0.00001  -0.00015  -0.39820
   D211       1.67832   0.00000  -0.00012   0.00001  -0.00011   1.67820
   D212       0.88459   0.00000  -0.00014   0.00008  -0.00006   0.88453
   D213       2.97508   0.00000  -0.00016   0.00007  -0.00009   2.97499
   D214      -1.23174   0.00000  -0.00015   0.00009  -0.00006  -1.23179
         Item               Value     Threshold  Converged?
 Maximum Force            0.000026     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.003380     0.001800     NO 
 RMS     Displacement     0.000563     0.001200     YES
 Predicted change in Energy=-5.700487D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.823405   -2.716252   -3.554281
      2          6           0       -3.154264   -1.319043   -3.622156
      3          6           0       -1.923964   -1.186824   -2.766726
      4          6           0       -1.587186   -0.302700   -1.752461
      5          7           0       -0.808341   -2.029897   -2.895467
      6          6           0        0.142424   -1.639741   -1.983894
      7          7           0       -0.295011   -0.590533   -1.271512
      8          6           0       -5.099653   -1.097771   -0.172766
      9          6           0       -5.824333   -0.067691    0.721496
     10          6           0       -5.269304    1.369010    0.557231
     11          6           0       -3.795663    1.436795    0.951886
     12          8           0       -3.404773    0.950592    2.066726
     13          8           0       -2.952221    1.972761    0.067961
     14          6           0       -2.003549   -4.245721    3.025386
     15          6           0       -0.686315   -3.875795    3.738878
     16          6           0        0.071117   -2.768530    3.053766
     17          6           0       -0.135152   -2.068547    1.874496
     18          7           0        1.235212   -2.203012    3.602235
     19          6           0        1.678536   -1.204597    2.769462
     20          7           0        0.868714   -1.097451    1.706715
     21          6           0        4.975248   -3.707582   -1.379678
     22          6           0        5.305127   -2.350612   -2.037666
     23          6           0        4.296975   -1.289659   -1.687183
     24          6           0        3.342959   -1.215154   -0.682507
     25          7           0        4.146284   -0.094537   -2.408115
     26          6           0        3.128965    0.639226   -1.839713
     27          7           0        2.621228   -0.017348   -0.790090
     28          1           0       -4.726137   -2.734681   -4.176029
     29          1           0       -4.111356   -2.962316   -2.526136
     30          1           0       -3.156505   -3.508501   -3.921997
     31          1           0       -3.870117   -0.556935   -3.296022
     32          1           0       -2.909590   -1.086530   -4.669838
     33          1           0       -2.182923    0.496012   -1.334079
     34          1           0       -0.726552   -2.803829   -3.541598
     35          1           0        1.100436   -2.120777   -1.876164
     36          1           0       -4.032134   -1.148324    0.075202
     37          1           0       -5.194059   -0.829377   -1.234651
     38          1           0       -5.528073   -2.100406   -0.039184
     39          1           0       -6.898266   -0.065070    0.486342
     40          1           0       -5.718177   -0.358843    1.773706
     41          1           0       -5.380186    1.721332   -0.474814
     42          1           0       -5.833759    2.049229    1.210782
     43          1           0       -2.680500   -3.384802    2.975701
     44          1           0       -2.514519   -5.048357    3.568638
     45          1           0       -1.816961   -4.597800    2.003053
     46          1           0       -0.912983   -3.572145    4.772063
     47          1           0       -0.048293   -4.770132    3.810297
     48          1           0       -0.936190   -2.172863    1.162061
     49          1           0        1.659432   -2.471088    4.481179
     50          1           0        2.530019   -0.573934    2.964837
     51          1           0        4.970675   -3.627882   -0.285806
     52          1           0        3.994423   -4.077544   -1.701979
     53          1           0        5.727167   -4.455894   -1.653797
     54          1           0        5.344605   -2.475896   -3.129901
     55          1           0        6.310955   -2.031450   -1.726363
     56          1           0        3.122546   -1.931130    0.091796
     57          1           0        4.687639    0.175926   -3.219516
     58          1           0        2.775518    1.590222   -2.204098
     59          8           0       -0.831485    1.283425    1.128800
     60          1           0       -1.282219    0.934024    1.930709
     61          1           0       -1.676736    1.674742    0.579394
     62          6           0        2.773323    2.713909    1.615861
     63          8           0        2.164385    1.601657    1.627054
     64          7           0        2.148874    3.877949    1.270789
     65          6           0        0.707164    3.971046    1.009557
     66          6           0        0.300640    3.461046   -0.380394
     67          8           0        0.811933    2.384126   -0.839812
     68          7           0       -0.663433    4.150559   -1.019738
     69          1           0        0.169728    3.316081    1.708238
     70          1           0        0.387644    5.005289    1.172162
     71          1           0        2.697969    4.728529    1.235926
     72          1           0       -1.061045    4.961274   -0.556372
     73          6           0       -1.377074    3.650089   -2.211535
     74          1           0       -1.562749    4.477814   -2.903300
     75          1           0       -0.756535    2.896601   -2.700300
     76          1           0       -2.320498    3.191500   -1.892815
     77          6           0        4.234324    2.808774    2.011295
     78          1           0        4.332651    2.574796    3.078063
     79          1           0        4.805974    2.059496    1.454810
     80          1           0        4.666385    3.798396    1.832032
     81         12           0        0.817854    0.528550    0.281509
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974054      0.0737897      0.0668508
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.9472909598 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32551 LenP2D=  116697.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000121    0.000012   -0.000056 Ang=  -0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347781     A.U. after    7 cycles
            NFock=  7  Conv=0.47D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32551 LenP2D=  116697.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001321    0.000002185   -0.000001417
      3        6          -0.000002728   -0.000008345   -0.000001450
      4        6          -0.000001738    0.000007057   -0.000002085
      5        7           0.000002472   -0.000001352   -0.000005813
      6        6          -0.000004042    0.000009409    0.000001653
      7        7           0.000017729   -0.000002204    0.000006989
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000003494    0.000000195    0.000001138
     10        6           0.000005463   -0.000001571   -0.000000539
     11        6          -0.000016706    0.000011362   -0.000006026
     12        8           0.000019014   -0.000006508    0.000001964
     13        8           0.000012454   -0.000009681    0.000012335
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000591   -0.000000306   -0.000000469
     16        6           0.000001433    0.000000641    0.000007435
     17        6           0.000001718    0.000003211   -0.000000095
     18        7          -0.000010106   -0.000003560   -0.000006226
     19        6           0.000006921    0.000002118    0.000004335
     20        7           0.000001168   -0.000006912   -0.000005133
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000002696    0.000003659   -0.000002292
     23        6          -0.000004227   -0.000006147    0.000004184
     24        6           0.000003376    0.000002031   -0.000007476
     25        7           0.000009808    0.000007348   -0.000004335
     26        6          -0.000007168   -0.000000848   -0.000009117
     27        7          -0.000007526   -0.000008375    0.000011142
     28        1           0.000000090    0.000000000   -0.000000094
     29        1           0.000000118   -0.000000260    0.000000077
     30        1           0.000000099   -0.000000065   -0.000000331
     31        1          -0.000000283   -0.000000619    0.000000766
     32        1           0.000000002    0.000000619    0.000000472
     33        1          -0.000000822   -0.000002811    0.000003930
     34        1           0.000001821   -0.000000941    0.000000566
     35        1          -0.000000676   -0.000001662    0.000002784
     36        1           0.000001198    0.000000556    0.000001369
     37        1           0.000000681   -0.000000708   -0.000000234
     38        1           0.000000063    0.000000982    0.000000033
     39        1           0.000001706    0.000000650   -0.000000220
     40        1          -0.000000444   -0.000000716   -0.000000633
     41        1           0.000000219   -0.000000839    0.000000129
     42        1           0.000000170    0.000000650   -0.000000054
     43        1           0.000000002   -0.000000393    0.000001021
     44        1           0.000000872    0.000000099   -0.000000245
     45        1          -0.000000713   -0.000000205    0.000000066
     46        1           0.000001520   -0.000000178   -0.000000378
     47        1           0.000001035    0.000001046    0.000001823
     48        1          -0.000001462   -0.000000135   -0.000002100
     49        1           0.000001008   -0.000001970   -0.000000703
     50        1          -0.000001967    0.000002622   -0.000000261
     51        1          -0.000000522    0.000000391   -0.000000417
     52        1          -0.000000211    0.000000359   -0.000000140
     53        1          -0.000000434    0.000000080    0.000000239
     54        1           0.000000037    0.000000485    0.000000397
     55        1           0.000000753   -0.000002253   -0.000000067
     56        1          -0.000001494    0.000000581    0.000003082
     57        1          -0.000002003   -0.000001671    0.000001199
     58        1           0.000001987    0.000002336    0.000003138
     59        8           0.000007276   -0.000008042   -0.000001200
     60        1          -0.000012141    0.000009049   -0.000012281
     61        1          -0.000014484    0.000002010    0.000005262
     62        6          -0.000003841   -0.000026373    0.000007659
     63        8           0.000003835    0.000015503    0.000005879
     64        7           0.000012387    0.000020710    0.000000625
     65        6          -0.000009841   -0.000000737   -0.000003250
     66        6          -0.000002051    0.000000403   -0.000009752
     67        8           0.000011838   -0.000007713    0.000009535
     68        7           0.000004346   -0.000008459    0.000007964
     69        1           0.000002983   -0.000002695   -0.000000698
     70        1           0.000001109    0.000000938    0.000004602
     71        1          -0.000000836    0.000000079   -0.000004960
     72        1          -0.000005412    0.000000323   -0.000002451
     73        6          -0.000002667    0.000009670   -0.000008442
     74        1          -0.000002893    0.000000401   -0.000001034
     75        1          -0.000001413   -0.000000345    0.000000009
     76        1          -0.000001640   -0.000002122    0.000006558
     77        6           0.000001390    0.000000583   -0.000007992
     78        1           0.000001102    0.000001896    0.000000770
     79        1          -0.000000329    0.000000135    0.000001511
     80        1           0.000001189    0.000000012   -0.000000363
     81       12          -0.000015832    0.000010289   -0.000009934
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000026373 RMS     0.000005402

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000015300 RMS     0.000002983
 Search for a local minimum.
 Step number  26 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24   25   26
 DE= -5.51D-08 DEPred=-5.70D-08 R= 9.67D-01
 Trust test= 9.67D-01 RLast= 4.77D-03 DXMaxT set to 4.41D-01
 ITU=  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1
 ITU=  1  0  1 -1  1  0
     Eigenvalues ---    0.00109   0.00179   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00232   0.00281   0.00343   0.00366   0.00421
     Eigenvalues ---    0.00540   0.00600   0.00654   0.00710   0.00779
     Eigenvalues ---    0.00913   0.00962   0.01100   0.01267   0.01319
     Eigenvalues ---    0.01330   0.01373   0.01383   0.01447   0.01505
     Eigenvalues ---    0.01575   0.01735   0.01826   0.01831   0.01834
     Eigenvalues ---    0.01909   0.01948   0.02018   0.02057   0.02092
     Eigenvalues ---    0.02146   0.02200   0.02245   0.02273   0.02323
     Eigenvalues ---    0.02386   0.02421   0.02679   0.02708   0.02927
     Eigenvalues ---    0.03133   0.03516   0.03610   0.03962   0.04012
     Eigenvalues ---    0.04055   0.04199   0.04409   0.04593   0.04728
     Eigenvalues ---    0.04880   0.05155   0.05298   0.05359   0.05370
     Eigenvalues ---    0.05378   0.05392   0.05399   0.05454   0.05470
     Eigenvalues ---    0.05481   0.05513   0.05514   0.05537   0.05760
     Eigenvalues ---    0.05913   0.06630   0.06875   0.06943   0.07057
     Eigenvalues ---    0.07432   0.07467   0.07668   0.07761   0.07940
     Eigenvalues ---    0.08274   0.08777   0.09107   0.09239   0.09315
     Eigenvalues ---    0.09483   0.09574   0.09672   0.10097   0.10367
     Eigenvalues ---    0.11058   0.11463   0.11719   0.12074   0.12340
     Eigenvalues ---    0.12754   0.12949   0.13015   0.13073   0.13966
     Eigenvalues ---    0.14638   0.15101   0.15760   0.15859   0.15958
     Eigenvalues ---    0.15981   0.15986   0.15989   0.15994   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16003   0.16006   0.16009   0.16010
     Eigenvalues ---    0.16021   0.16038   0.16052   0.16119   0.16248
     Eigenvalues ---    0.16598   0.17280   0.18513   0.20995   0.21128
     Eigenvalues ---    0.21227   0.21709   0.22065   0.22133   0.22314
     Eigenvalues ---    0.22752   0.22939   0.23194   0.23458   0.23578
     Eigenvalues ---    0.23940   0.24291   0.24528   0.24691   0.24717
     Eigenvalues ---    0.24937   0.25299   0.25806   0.27273   0.27737
     Eigenvalues ---    0.28038   0.28105   0.28184   0.28423   0.29581
     Eigenvalues ---    0.30324   0.30774   0.31380   0.31485   0.31682
     Eigenvalues ---    0.31986   0.33599   0.33630   0.33642   0.33688
     Eigenvalues ---    0.33693   0.33759   0.33767   0.33788   0.33804
     Eigenvalues ---    0.33868   0.33979   0.33982   0.34022   0.34034
     Eigenvalues ---    0.34045   0.34063   0.34081   0.34094   0.34102
     Eigenvalues ---    0.34128   0.34165   0.34174   0.34175   0.34230
     Eigenvalues ---    0.34257   0.34268   0.34285   0.34315   0.34481
     Eigenvalues ---    0.34633   0.35069   0.36063   0.36074   0.36297
     Eigenvalues ---    0.36310   0.36329   0.36367   0.37033   0.39023
     Eigenvalues ---    0.39433   0.39815   0.42454   0.42508   0.42738
     Eigenvalues ---    0.45148   0.45240   0.45281   0.45517   0.45576
     Eigenvalues ---    0.45605   0.45625   0.45707   0.48492   0.48776
     Eigenvalues ---    0.48860   0.49046   0.49855   0.54641   0.54969
     Eigenvalues ---    0.55387   0.55981   0.57662   0.71143   0.71466
     Eigenvalues ---    0.747031000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-1.05148160D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.23350    0.14843   -0.61552    0.07942    0.15417
 Iteration  1 RMS(Cart)=  0.00033630 RMS(Int)=  0.00000006
 Iteration  2 RMS(Cart)=  0.00000011 RMS(Int)=  0.00000004
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00000   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00000   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387   0.00000   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00000   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722   0.00000   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478   0.00000   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00000   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729   0.00000   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00000   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93032   0.00000   0.00000   0.00000   0.00000   2.93032
    R2        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
    R3        2.07056   0.00000   0.00000   0.00000   0.00000   2.07056
    R4        2.07666   0.00000   0.00000   0.00000   0.00000   2.07666
    R5        2.84269   0.00000   0.00000   0.00000   0.00000   2.84269
    R6        2.06976   0.00000   0.00000   0.00000   0.00000   2.06976
    R7        2.08004   0.00000   0.00000   0.00000   0.00000   2.08004
    R8        2.62109  -0.00001   0.00000  -0.00001  -0.00001   2.62108
    R9        2.65368   0.00000   0.00000   0.00001   0.00000   2.65368
   R10        2.66168   0.00000   0.00001   0.00000   0.00001   2.66169
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   D10       -2.15560   0.00000   0.00030  -0.00002   0.00028  -2.15532
   D11        0.99657   0.00000   0.00027  -0.00005   0.00022   0.99679
   D12       -0.03355   0.00000   0.00031  -0.00002   0.00029  -0.03326
   D13        3.11863   0.00000   0.00028  -0.00005   0.00023   3.11885
   D14        1.98207   0.00000   0.00031  -0.00001   0.00029   1.98236
   D15       -1.14894   0.00000   0.00027  -0.00004   0.00023  -1.14871
   D16       -3.12890   0.00000  -0.00006  -0.00001  -0.00006  -3.12896
   D17        0.03091   0.00000  -0.00015  -0.00001  -0.00016   0.03075
   D18        0.00351   0.00000  -0.00003   0.00002  -0.00001   0.00350
   D19       -3.11987   0.00000  -0.00012   0.00001  -0.00011  -3.11998
   D20        3.13134   0.00000   0.00004   0.00000   0.00004   3.13138
   D21       -0.02615   0.00000   0.00011   0.00002   0.00014  -0.02601
   D22       -0.00213   0.00000   0.00001  -0.00002  -0.00001  -0.00214
   D23        3.12357   0.00000   0.00009   0.00000   0.00009   3.12366
   D24       -0.00361   0.00000   0.00003  -0.00001   0.00002  -0.00358
   D25        3.09288   0.00000   0.00014   0.00005   0.00020   3.09308
   D26        3.12120   0.00000   0.00012   0.00000   0.00012   3.12132
   D27       -0.06550   0.00000   0.00023   0.00006   0.00029  -0.06521
   D28       -0.00006   0.00000   0.00001   0.00001   0.00002  -0.00004
   D29       -3.13744   0.00000   0.00003   0.00003   0.00005  -3.13738
   D30       -3.12572   0.00000  -0.00007  -0.00001  -0.00007  -3.12579
   D31        0.02009   0.00000  -0.00005   0.00000  -0.00004   0.02004
   D32        0.00220   0.00000  -0.00003   0.00000  -0.00003   0.00217
   D33       -3.09401   0.00000  -0.00014  -0.00006  -0.00020  -3.09421
   D34        3.13947   0.00000  -0.00005  -0.00002  -0.00006   3.13941
   D35        0.04326   0.00000  -0.00016  -0.00008  -0.00023   0.04303
   D36        2.01628   0.00000  -0.00027  -0.00007  -0.00034   2.01593
   D37       -2.58359   0.00000  -0.00029  -0.00004  -0.00033  -2.58392
   D38        0.41440   0.00000  -0.00035  -0.00010  -0.00045   0.41395
   D39       -1.05466   0.00000  -0.00033  -0.00006  -0.00039  -1.05505
   D40       -1.17969   0.00000  -0.00014   0.00000  -0.00014  -1.17983
   D41        0.50363   0.00000  -0.00016   0.00003  -0.00013   0.50351
   D42       -2.78157   0.00000  -0.00022  -0.00002  -0.00024  -2.78181
   D43        2.03256   0.00000  -0.00020   0.00001  -0.00018   2.03238
   D44        1.06024   0.00000   0.00003   0.00002   0.00005   1.06029
   D45       -3.09893   0.00000   0.00004   0.00001   0.00005  -3.09888
   D46       -1.04543   0.00000   0.00006   0.00000   0.00006  -1.04536
   D47       -1.03879   0.00000   0.00003   0.00003   0.00005  -1.03874
   D48        1.08522   0.00000   0.00003   0.00002   0.00005   1.08527
   D49        3.13873   0.00000   0.00005   0.00001   0.00007   3.13879
   D50       -3.12870   0.00000   0.00003   0.00002   0.00005  -3.12865
   D51       -1.00469   0.00000   0.00003   0.00002   0.00005  -1.00464
   D52        1.04881   0.00000   0.00005   0.00001   0.00006   1.04888
   D53       -1.06910   0.00000  -0.00003   0.00004   0.00000  -1.06909
   D54        1.05445   0.00000  -0.00005   0.00004  -0.00001   1.05444
   D55        3.13143   0.00000  -0.00005   0.00004  -0.00002   3.13141
   D56        3.08357   0.00000  -0.00003   0.00004   0.00001   3.08358
   D57       -1.07608   0.00000  -0.00004   0.00004   0.00000  -1.07608
   D58        1.00091   0.00000  -0.00005   0.00004  -0.00001   1.00090
   D59        1.04841   0.00000  -0.00006   0.00005  -0.00001   1.04840
   D60       -3.11124   0.00000  -0.00007   0.00005  -0.00002  -3.11126
   D61       -1.03425   0.00000  -0.00007   0.00005  -0.00003  -1.03428
   D62       -0.87426   0.00000   0.00013  -0.00001   0.00012  -0.87414
   D63        2.22508   0.00000   0.00012   0.00007   0.00018   2.22527
   D64       -3.01947   0.00000   0.00014  -0.00002   0.00012  -3.01935
   D65        0.07987   0.00000   0.00012   0.00006   0.00018   0.08006
   D66        1.21629   0.00000   0.00017  -0.00001   0.00015   1.21645
   D67       -1.96755   0.00000   0.00015   0.00007   0.00022  -1.96733
   D68        2.94029   0.00000  -0.00021   0.00008  -0.00012   2.94017
   D69       -0.15672   0.00000  -0.00020   0.00000  -0.00020  -0.15692
   D70       -2.95467   0.00000   0.00014  -0.00010   0.00004  -2.95463
   D71        0.14364   0.00000   0.00013  -0.00002   0.00011   0.14375
   D72        0.02740   0.00000   0.00027   0.00002   0.00029   0.02770
   D73       -0.12265   0.00000   0.00007   0.00005   0.00011  -0.12253
   D74        2.38391   0.00001   0.00007  -0.00011  -0.00003   2.38387
   D75       -1.04586   0.00000   0.00001   0.00002   0.00004  -1.04582
   D76        1.07733   0.00000   0.00004   0.00001   0.00005   1.07738
   D77        3.09972   0.00000   0.00002   0.00002   0.00005   3.09976
   D78       -3.13467   0.00000   0.00001   0.00002   0.00003  -3.13464
   D79       -1.01148   0.00000   0.00003   0.00001   0.00003  -1.01144
   D80        1.01091   0.00000   0.00002   0.00002   0.00004   1.01094
   D81        1.06247   0.00000   0.00001   0.00002   0.00003   1.06250
   D82       -3.09753   0.00000   0.00003   0.00001   0.00004  -3.09748
   D83       -1.07514   0.00000   0.00002   0.00002   0.00004  -1.07510
   D84       -0.07606   0.00000  -0.00041  -0.00010  -0.00051  -0.07657
   D85        3.04383   0.00000  -0.00030  -0.00020  -0.00050   3.04333
   D86       -2.19729   0.00000  -0.00043  -0.00009  -0.00052  -2.19781
   D87        0.92260   0.00000  -0.00032  -0.00019  -0.00051   0.92209
   D88        2.05845   0.00000  -0.00041  -0.00010  -0.00051   2.05794
   D89       -1.10485   0.00000  -0.00030  -0.00020  -0.00050  -1.10535
   D90        3.11780   0.00000   0.00010   0.00002   0.00012   3.11792
   D91        0.01048   0.00000   0.00009   0.00001   0.00010   0.01058
   D92       -0.00484   0.00000   0.00001   0.00011   0.00012  -0.00473
   D93       -3.11216   0.00000   0.00000   0.00009   0.00009  -3.11207
   D94       -3.11866   0.00000  -0.00009  -0.00008  -0.00017  -3.11883
   D95       -0.00629   0.00000  -0.00007   0.00001  -0.00006  -0.00635
   D96        0.00656   0.00000  -0.00001  -0.00016  -0.00017   0.00639
   D97        3.11892   0.00000   0.00002  -0.00007  -0.00006   3.11887
   D98        0.00135   0.00000   0.00000  -0.00002  -0.00002   0.00133
   D99       -2.90804   0.00000  -0.00005  -0.00002  -0.00007  -2.90811
   D100       3.11162   0.00000   0.00001  -0.00001   0.00000   3.11162
   D101       0.20223   0.00000  -0.00004   0.00000  -0.00005   0.20219
   D102      -0.00608   0.00000   0.00001   0.00015   0.00016  -0.00591
   D103       3.09485   0.00000   0.00000   0.00007   0.00007   3.09493
   D104      -3.11833   0.00000  -0.00001   0.00006   0.00005  -3.11828
   D105      -0.01740   0.00000  -0.00002  -0.00002  -0.00004  -0.01744
   D106       0.00291   0.00000  -0.00001  -0.00008  -0.00009   0.00282
   D107       2.90887   0.00000   0.00005  -0.00007  -0.00003   2.90884
   D108      -3.09789   0.00000   0.00000   0.00000   0.00000  -3.09788
   D109      -0.19193   0.00000   0.00006   0.00001   0.00006  -0.19186
   D110      -0.57861   0.00000   0.00003   0.00001   0.00005  -0.57857
   D111      -2.10399   0.00000   0.00003   0.00005   0.00008  -2.10391
   D112       1.06822   0.00000   0.00007   0.00002   0.00009   1.06830
   D113       2.69981   0.00000   0.00011   0.00008   0.00019   2.70000
   D114       2.84178   0.00000  -0.00003   0.00001  -0.00002   2.84176
   D115       1.31640   0.00000  -0.00003   0.00005   0.00002   1.31642
   D116      -1.79458   0.00000   0.00001   0.00001   0.00002  -1.79456
   D117      -0.16298   0.00000   0.00005   0.00008   0.00013  -0.16286
   D118      -1.05881   0.00000   0.00001   0.00001   0.00002  -1.05880
   D119       3.09885   0.00000  -0.00002   0.00001  -0.00001   3.09884
   D120       1.07470   0.00000  -0.00002   0.00001  -0.00001   1.07469
   D121       1.04988   0.00000   0.00001   0.00001   0.00002   1.04990
   D122      -1.07563   0.00000  -0.00002   0.00001  -0.00001  -1.07565
   D123      -3.09979   0.00000  -0.00002   0.00001  -0.00001  -3.09980
   D124      -3.14082   0.00000   0.00001   0.00001   0.00002  -3.14081
   D125       1.01685   0.00000  -0.00002   0.00001  -0.00001   1.01683
   D126      -1.00731   0.00000  -0.00002   0.00001  -0.00001  -1.00732
   D127       0.29527   0.00000   0.00020   0.00005   0.00025   0.29553
   D128      -2.83459   0.00000   0.00006   0.00007   0.00012  -2.83447
   D129       2.41787   0.00000   0.00023   0.00005   0.00028   2.41815
   D130      -0.71199   0.00000   0.00008   0.00007   0.00015  -0.71184
   D131      -1.83082   0.00000   0.00022   0.00005   0.00026  -1.83055
   D132       1.32251   0.00000   0.00007   0.00006   0.00013   1.32264
   D133      -3.12277   0.00000  -0.00013   0.00001  -0.00012  -3.12288
   D134       0.00810   0.00000  -0.00010  -0.00002  -0.00012   0.00798
   D135       0.00872   0.00000   0.00000   0.00000   0.00000   0.00872
   D136       3.13958   0.00000   0.00003  -0.00004  -0.00001   3.13958
   D137       3.12495   0.00000   0.00011  -0.00003   0.00008   3.12503
   D138      -0.00261   0.00000   0.00009   0.00002   0.00011  -0.00250
   D139      -0.00761   0.00000   0.00000  -0.00002  -0.00002  -0.00763
   D140      -3.13517   0.00000  -0.00002   0.00003   0.00001  -3.13516
   D141      -0.00664   0.00000   0.00000   0.00003   0.00002  -0.00662
   D142       2.96113   0.00000   0.00005   0.00004   0.00009   2.96122
   D143      -3.13845   0.00000  -0.00003   0.00006   0.00003  -3.13842
   D144      -0.17068   0.00000   0.00003   0.00007   0.00010  -0.17059
   D145       0.00383   0.00000   0.00000   0.00004   0.00004   0.00387
   D146      -3.11015   0.00000   0.00001   0.00002   0.00003  -3.11011
   D147       3.13137   0.00000   0.00002  -0.00002   0.00001   3.13137
   D148       0.01739   0.00000   0.00004  -0.00003   0.00001   0.01740
   D149       0.00164   0.00000   0.00000  -0.00004  -0.00004   0.00160
   D150      -2.97015   0.00000  -0.00003  -0.00005  -0.00008  -2.97024
   D151       3.11559   0.00000  -0.00002  -0.00002  -0.00004   3.11556
   D152       0.14380   0.00000  -0.00005  -0.00003  -0.00008   0.14372
   D153      -1.46317   0.00000  -0.00004  -0.00011  -0.00015  -1.46332
   D154       0.19599   0.00000   0.00012  -0.00010   0.00002   0.19601
   D155       1.70517   0.00000   0.00009  -0.00012  -0.00003   1.70514
   D156      -3.10474   0.00000  -0.00001  -0.00012  -0.00013  -3.10487
   D157       1.47344   0.00000   0.00001  -0.00009  -0.00008   1.47336
   D158       3.13260   0.00000   0.00017  -0.00008   0.00009   3.13269
   D159      -1.64141   0.00000   0.00014  -0.00011   0.00004  -1.64137
   D160      -0.16813   0.00000   0.00004  -0.00010  -0.00006  -0.16819
   D161       0.09352   0.00000  -0.00018  -0.00002  -0.00020   0.09332
   D162      -2.48947   0.00000  -0.00020   0.00015  -0.00005  -2.48951
   D163       1.71859   0.00000   0.00013  -0.00032  -0.00020   1.71840
   D164       0.05157   0.00000  -0.00003  -0.00035  -0.00038   0.05118
   D165      -1.46953   0.00000  -0.00002  -0.00033  -0.00035  -1.46988
   D166      -2.93259   0.00000   0.00009  -0.00032  -0.00023  -2.93282
   D167      -0.73948   0.00000   0.00012  -0.00012   0.00000  -0.73948
   D168      -2.40651   0.00000  -0.00004  -0.00014  -0.00018  -2.40669
   D169       2.35558   0.00000  -0.00003  -0.00012  -0.00015   2.35543
   D170       0.89252   0.00000   0.00009  -0.00011  -0.00003   0.89249
   D171       0.81843   0.00000   0.00006   0.00003   0.00009   0.81851
   D172      -2.34090   0.00000   0.00002   0.00007   0.00009  -2.34081
   D173       0.10460   0.00000  -0.00011   0.00005  -0.00006   0.10454
   D174      -3.08966   0.00000  -0.00013   0.00000  -0.00013  -3.08979
   D175      -3.01994   0.00000  -0.00008   0.00002  -0.00006  -3.02000
   D176       0.06898   0.00000  -0.00010  -0.00003  -0.00013   0.06885
   D177      -1.16335   0.00000   0.00038   0.00017   0.00055  -1.16280
   D178       0.88302   0.00000   0.00036   0.00016   0.00052   0.88354
   D179       3.01037   0.00000   0.00034   0.00016   0.00049   3.01087
   D180       1.96138   0.00000   0.00034   0.00020   0.00055   1.96193
   D181      -2.27544   0.00000   0.00032   0.00020   0.00052  -2.27492
   D182      -0.14808   0.00000   0.00030   0.00019   0.00049  -0.14759
   D183       3.08602   0.00001   0.00009  -0.00005   0.00004   3.08606
   D184       1.39314   0.00000   0.00009  -0.00008   0.00001   1.39315
   D185      -1.60550   0.00001   0.00015  -0.00003   0.00012  -1.60538
   D186      -0.14800   0.00000   0.00012  -0.00007   0.00005  -0.14795
   D187      -1.37040   0.00000   0.00005   0.00002   0.00007  -1.37033
   D188       0.65519   0.00000   0.00005   0.00003   0.00008   0.65528
   D189       2.72960   0.00000   0.00008   0.00003   0.00011   2.72971
   D190       1.82374   0.00000   0.00007   0.00007   0.00014   1.82388
   D191      -2.43385   0.00000   0.00007   0.00008   0.00015  -2.43370
   D192      -0.35944   0.00000   0.00010   0.00008   0.00018  -0.35927
   D193       0.74743  -0.00001   0.00001  -0.00021  -0.00019   0.74724
   D194      -2.46848  -0.00001   0.00002  -0.00014  -0.00012  -2.46859
   D195      -1.32753   0.00000   0.00001  -0.00021  -0.00020  -1.32773
   D196       1.73975   0.00000   0.00002  -0.00014  -0.00012   1.73963
   D197       2.90124   0.00000  -0.00001  -0.00021  -0.00022   2.90102
   D198      -0.31467   0.00000   0.00000  -0.00014  -0.00014  -0.31481
   D199       0.90301   0.00001   0.00006   0.00017   0.00023   0.90324
   D200      -2.15925   0.00001   0.00005   0.00010   0.00015  -2.15910
   D201       0.00438   0.00000  -0.00017  -0.00002  -0.00019   0.00418
   D202      -2.90245   0.00001  -0.00007   0.00005  -0.00003  -2.90248
   D203       3.06904   0.00000  -0.00016   0.00005  -0.00011   3.06893
   D204       0.16222   0.00000  -0.00006   0.00011   0.00005   0.16227
   D205       2.12127   0.00001  -0.00004   0.00003  -0.00001   2.12126
   D206      -2.64981   0.00000  -0.00006  -0.00001  -0.00007  -2.64988
   D207       0.48380   0.00000  -0.00007   0.00004  -0.00003   0.48377
   D208      -1.16035   0.00000  -0.00013  -0.00003  -0.00016  -1.16051
   D209      -2.48866   0.00000  -0.00017   0.00007  -0.00010  -2.48876
   D210      -0.39820   0.00000  -0.00020   0.00007  -0.00013  -0.39832
   D211       1.67820   0.00000  -0.00016   0.00008  -0.00008   1.67812
   D212       0.88453   0.00000  -0.00007   0.00013   0.00006   0.88459
   D213       2.97499   0.00000  -0.00010   0.00014   0.00003   2.97503
   D214      -1.23179   0.00000  -0.00007   0.00015   0.00008  -1.23171
         Item               Value     Threshold  Converged?
 Maximum Force            0.000015     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.001836     0.001800     NO 
 RMS     Displacement     0.000336     0.001200     YES
 Predicted change in Energy=-2.837094D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.823364   -2.716236   -3.554180
      2          6           0       -3.154376   -1.318961   -3.622195
      3          6           0       -1.923974   -1.186604   -2.766933
      4          6           0       -1.587226   -0.302620   -1.752540
      5          7           0       -0.808201   -2.029431   -2.895998
      6          6           0        0.142623   -1.639272   -1.984492
      7          7           0       -0.294929   -0.590304   -1.271819
      8          6           0       -5.099612   -1.098074   -0.172512
      9          6           0       -5.824250   -0.068010    0.721809
     10          6           0       -5.269339    1.368713    0.557378
     11          6           0       -3.795648    1.436637    0.951802
     12          8           0       -3.404517    0.950418    2.066565
     13          8           0       -2.952392    1.972801    0.067829
     14          6           0       -2.003282   -4.246117    3.025329
     15          6           0       -0.685829   -3.876347    3.738493
     16          6           0        0.071329   -2.768822    3.053501
     17          6           0       -0.135048   -2.068787    1.874278
     18          7           0        1.235237   -2.203059    3.602092
     19          6           0        1.678488   -1.204596    2.769333
     20          7           0        0.868670   -1.097522    1.706577
     21          6           0        4.975388   -3.707305   -1.379855
     22          6           0        5.305355   -2.350198   -2.037512
     23          6           0        4.297038   -1.289362   -1.687147
     24          6           0        3.342900   -1.214974   -0.682570
     25          7           0        4.146386   -0.094206   -2.408001
     26          6           0        3.128948    0.639476   -1.839678
     27          7           0        2.621139   -0.017182   -0.790151
     28          1           0       -4.726171   -2.734783   -4.175815
     29          1           0       -4.111160   -2.962283   -2.525987
     30          1           0       -3.156423   -3.508430   -3.921937
     31          1           0       -3.870266   -0.556910   -3.296004
     32          1           0       -2.909856   -1.086465   -4.669916
     33          1           0       -2.183051    0.495942   -1.333998
     34          1           0       -0.726323   -2.803171   -3.542347
     35          1           0        1.100761   -2.120120   -1.877039
     36          1           0       -4.032063   -1.148565    0.075343
     37          1           0       -5.194149   -0.829702   -1.234392
     38          1           0       -5.527960   -2.100732   -0.038868
     39          1           0       -6.898214   -0.065483    0.486808
     40          1           0       -5.717910   -0.359095    1.774018
     41          1           0       -5.380385    1.720965   -0.474675
     42          1           0       -5.833738    2.048960    1.210949
     43          1           0       -2.680287   -3.385214    2.976112
     44          1           0       -2.514031   -5.048937    3.568516
     45          1           0       -1.817021   -4.597891    2.002832
     46          1           0       -0.912157   -3.573048    4.771855
     47          1           0       -0.047730   -4.770672    3.809398
     48          1           0       -0.936063   -2.173209    1.161830
     49          1           0        1.659448   -2.471072    4.481062
     50          1           0        2.529866   -0.573819    2.964779
     51          1           0        4.970478   -3.627792   -0.285971
     52          1           0        3.994690   -4.077296   -1.702509
     53          1           0        5.727450   -4.455510   -1.653875
     54          1           0        5.345186   -2.475289   -3.129755
     55          1           0        6.311062   -2.031005   -1.725842
     56          1           0        3.122424   -1.931023    0.091647
     57          1           0        4.687816    0.176340   -3.219324
     58          1           0        2.775511    1.590468   -2.204085
     59          8           0       -0.831679    1.283308    1.128650
     60          1           0       -1.282684    0.933762    1.930378
     61          1           0       -1.676816    1.674732    0.579173
     62          6           0        2.773221    2.713716    1.615937
     63          8           0        2.164270    1.601460    1.626992
     64          7           0        2.148754    3.877814    1.271163
     65          6           0        0.707022    3.970955    1.010046
     66          6           0        0.300451    3.461148   -0.379963
     67          8           0        0.811880    2.384411   -0.839673
     68          7           0       -0.663757    4.150669   -1.019112
     69          1           0        0.169627    3.315902    1.708671
     70          1           0        0.387513    5.005177    1.172786
     71          1           0        2.697831    4.728414    1.236508
     72          1           0       -1.061546    4.961156   -0.555497
     73          6           0       -1.377396    3.650322   -2.210961
     74          1           0       -1.563312    4.478177   -2.902506
     75          1           0       -0.756726    2.897104   -2.699974
     76          1           0       -2.320704    3.191466   -1.892284
     77          6           0        4.234273    2.808464    2.011221
     78          1           0        4.332809    2.573734    3.077800
     79          1           0        4.805904    2.059624    1.454118
     80          1           0        4.666211    3.798247    1.832560
     81         12           0        0.817702    0.528485    0.281479
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974069      0.0737905      0.0668509
 Standard basis: LANL2DZ (5D, 7F)
 There are   427 symmetry adapted cartesian basis functions of A   symmetry.
 There are   427 symmetry adapted basis functions of A   symmetry.
   427 basis functions,  1109 primitive gaussians,   427 cartesian basis functions
   142 alpha electrons      142 beta electrons
       nuclear repulsion energy      4531.9692091065 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32551 LenP2D=  116696.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   427 RedAO= T EigKep=  1.40D-03  NBF=   427
 NBsUse=   427 1.00D-06 EigRej= -1.00D+00 NBFU=   427
 Initial guess from the checkpoint file:  "crystal_high_Mg_re_ligand_colIII_flipped_6_2.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000042   -0.000006   -0.000022 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1755.30347784     A.U. after    7 cycles
            NFock=  7  Conv=0.31D-08     -V/T= 2.0059
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   37950 NPrTT=  270178 LenC2=   32551 LenP2D=  116696.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000235   -0.000000412   -0.000000166
      3        6          -0.000001410   -0.000002881    0.000000264
      4        6          -0.000002971    0.000006339   -0.000001706
      5        7           0.000003790   -0.000001766   -0.000002401
      6        6          -0.000008254    0.000006276    0.000000304
      7        7           0.000012887    0.000000589    0.000008639
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000172    0.000001731    0.000002440
     10        6           0.000005794   -0.000003726    0.000002369
     11        6          -0.000014128    0.000002804   -0.000012999
     12        8           0.000008511   -0.000000133    0.000001736
     13        8           0.000005850   -0.000003673    0.000012788
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000286   -0.000001208   -0.000001428
     16        6          -0.000008794   -0.000009265    0.000000107
     17        6           0.000005864    0.000009402    0.000000386
     18        7           0.000005784    0.000005744    0.000005464
     19        6          -0.000004805   -0.000003629   -0.000008610
     20        7          -0.000000502   -0.000000127   -0.000001965
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000000819    0.000001578   -0.000001033
     23        6          -0.000003013    0.000000183   -0.000004905
     24        6           0.000007052   -0.000000002   -0.000002967
     25        7           0.000003048   -0.000001438    0.000000087
     26        6           0.000002435    0.000000938   -0.000004431
     27        7          -0.000011730   -0.000001632    0.000009730
     28        1           0.000000061    0.000000193   -0.000000165
     29        1          -0.000000180   -0.000000023    0.000000045
     30        1           0.000000089    0.000000034   -0.000000131
     31        1           0.000000288   -0.000000154   -0.000000122
     32        1          -0.000000476    0.000000390    0.000000368
     33        1           0.000001065   -0.000001256    0.000001684
     34        1           0.000001452    0.000000099   -0.000000114
     35        1          -0.000001235   -0.000001062    0.000000421
     36        1           0.000000914    0.000000499    0.000001423
     37        1           0.000000741   -0.000000318   -0.000000130
     38        1           0.000000064    0.000000320   -0.000000188
     39        1           0.000000745    0.000000170   -0.000000313
     40        1          -0.000001172    0.000000181   -0.000001097
     41        1          -0.000000008   -0.000000341   -0.000000433
     42        1           0.000000160    0.000002104   -0.000000957
     43        1           0.000000131   -0.000000284    0.000000621
     44        1           0.000000315    0.000000394    0.000000169
     45        1          -0.000000522   -0.000000016   -0.000000007
     46        1           0.000000901    0.000000457   -0.000000692
     47        1           0.000000106    0.000000392    0.000001199
     48        1           0.000000859   -0.000000010   -0.000000692
     49        1           0.000001651   -0.000000084    0.000000569
     50        1          -0.000002113    0.000000206    0.000001731
     51        1          -0.000000427    0.000000366   -0.000000294
     52        1          -0.000000420    0.000000041    0.000000109
     53        1          -0.000000317   -0.000000133    0.000000148
     54        1          -0.000000661    0.000000650    0.000000523
     55        1           0.000000291   -0.000000842    0.000000880
     56        1          -0.000001283   -0.000000592    0.000002221
     57        1          -0.000001724   -0.000001139    0.000001311
     58        1           0.000000324    0.000001440   -0.000000902
     59        8          -0.000002111   -0.000001121   -0.000002030
     60        1          -0.000005339    0.000000909   -0.000006682
     61        1          -0.000002845   -0.000000116   -0.000001114
     62        6          -0.000003631   -0.000013259   -0.000001290
     63        8           0.000007547    0.000007885    0.000003214
     64        7           0.000006617    0.000011791   -0.000001727
     65        6          -0.000006789    0.000003088    0.000001013
     66        6           0.000000638   -0.000000031    0.000004590
     67        8           0.000008671   -0.000005883   -0.000000020
     68        7           0.000001016   -0.000003028    0.000001410
     69        1           0.000002144   -0.000001686   -0.000002351
     70        1           0.000001685    0.000000002    0.000003271
     71        1          -0.000000991   -0.000000282   -0.000002277
     72        1          -0.000003325   -0.000001059   -0.000001664
     73        6          -0.000002452    0.000005049   -0.000002328
     74        1          -0.000001769   -0.000000534   -0.000000460
     75        1          -0.000001965    0.000000566   -0.000000776
     76        1           0.000000166   -0.000001393    0.000004921
     77        6           0.000001365    0.000001951   -0.000002643
     78        1          -0.000000595    0.000000273    0.000000088
     79        1           0.000000081   -0.000000115    0.000001208
     80        1           0.000001615   -0.000000143   -0.000001156
     81       12          -0.000003715   -0.000005566    0.000000932
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014128 RMS     0.000003555

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000011498 RMS     0.000001938
 Search for a local minimum.
 Step number  27 out of a maximum of  481
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6    7
                                                      8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24   25   26   27
 DE= -3.73D-08 DEPred=-2.84D-08 R= 1.31D+00
 Trust test= 1.31D+00 RLast= 3.02D-03 DXMaxT set to 4.41D-01
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1
 ITU=  1  1  0  1 -1  1  0
     Eigenvalues ---    0.00106   0.00160   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00232   0.00262   0.00350   0.00381   0.00427
     Eigenvalues ---    0.00543   0.00594   0.00650   0.00693   0.00755
     Eigenvalues ---    0.00885   0.00965   0.00993   0.01288   0.01317
     Eigenvalues ---    0.01340   0.01366   0.01383   0.01488   0.01508
     Eigenvalues ---    0.01569   0.01744   0.01805   0.01827   0.01835
     Eigenvalues ---    0.01906   0.01924   0.02004   0.02038   0.02089
     Eigenvalues ---    0.02160   0.02201   0.02271   0.02280   0.02326
     Eigenvalues ---    0.02411   0.02572   0.02676   0.02875   0.02983
     Eigenvalues ---    0.03125   0.03550   0.03612   0.03940   0.04043
     Eigenvalues ---    0.04083   0.04199   0.04369   0.04582   0.04724
     Eigenvalues ---    0.04917   0.05155   0.05323   0.05361   0.05377
     Eigenvalues ---    0.05385   0.05392   0.05401   0.05456   0.05471
     Eigenvalues ---    0.05490   0.05513   0.05514   0.05543   0.05776
     Eigenvalues ---    0.05902   0.06528   0.06866   0.06941   0.06981
     Eigenvalues ---    0.07436   0.07466   0.07684   0.07759   0.07907
     Eigenvalues ---    0.08274   0.08835   0.09097   0.09260   0.09317
     Eigenvalues ---    0.09481   0.09529   0.09649   0.10108   0.10305
     Eigenvalues ---    0.10935   0.11446   0.11713   0.12030   0.12338
     Eigenvalues ---    0.12744   0.12946   0.12979   0.13074   0.13982
     Eigenvalues ---    0.14605   0.15069   0.15749   0.15880   0.15963
     Eigenvalues ---    0.15980   0.15986   0.15990   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16005   0.16007   0.16009   0.16011
     Eigenvalues ---    0.16027   0.16036   0.16052   0.16149   0.16325
     Eigenvalues ---    0.16579   0.17126   0.18593   0.20826   0.21141
     Eigenvalues ---    0.21231   0.21721   0.22034   0.22174   0.22339
     Eigenvalues ---    0.22750   0.22939   0.23207   0.23472   0.23581
     Eigenvalues ---    0.24018   0.24293   0.24609   0.24702   0.24790
     Eigenvalues ---    0.24959   0.25338   0.25799   0.27295   0.27746
     Eigenvalues ---    0.28041   0.28100   0.28179   0.28483   0.29505
     Eigenvalues ---    0.30156   0.30708   0.31364   0.31653   0.31778
     Eigenvalues ---    0.31954   0.33598   0.33629   0.33642   0.33687
     Eigenvalues ---    0.33694   0.33759   0.33766   0.33786   0.33804
     Eigenvalues ---    0.33866   0.33979   0.33982   0.34025   0.34034
     Eigenvalues ---    0.34045   0.34064   0.34082   0.34094   0.34101
     Eigenvalues ---    0.34130   0.34165   0.34174   0.34175   0.34230
     Eigenvalues ---    0.34257   0.34267   0.34285   0.34319   0.34567
     Eigenvalues ---    0.34652   0.35035   0.35969   0.36159   0.36298
     Eigenvalues ---    0.36311   0.36329   0.36365   0.37053   0.39113
     Eigenvalues ---    0.39484   0.39866   0.42389   0.42513   0.42744
     Eigenvalues ---    0.45141   0.45254   0.45270   0.45516   0.45597
     Eigenvalues ---    0.45609   0.45664   0.45707   0.48494   0.48775
     Eigenvalues ---    0.48860   0.49008   0.49828   0.54644   0.54969
     Eigenvalues ---    0.55391   0.56012   0.57352   0.71105   0.71459
     Eigenvalues ---    0.747391000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-4.76025514D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.03787    0.32747   -0.48787   -0.06068    0.18321
 Iteration  1 RMS(Cart)=  0.00019999 RMS(Int)=  0.00000003
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.69430   0.00000   0.00000   0.00000   0.00000  -7.69430
    Y1        4.79985   0.00000   0.00000   0.00000   0.00000   4.79985
    Z1        6.72639   0.00000   0.00000   0.00000   0.00000   6.72639
    X8       -9.88387   0.00000   0.00000   0.00000   0.00000  -9.88387
    Y8        1.69843   0.00000   0.00000   0.00000   0.00000   1.69843
    Z8        0.27722   0.00000   0.00000   0.00000   0.00000   0.27722
   X14       -4.28478   0.00000   0.00000   0.00000   0.00000  -4.28478
   Y14        8.00824   0.00000   0.00000   0.00000   0.00000   8.00824
   Z14       -5.63729   0.00000   0.00000   0.00000   0.00000  -5.63729
   X21        8.85527   0.00000   0.00000   0.00000   0.00000   8.85527
   Y21        7.56518   0.00000   0.00000   0.00000   0.00000   7.56518
   Z21        2.81231   0.00000   0.00000   0.00000   0.00000   2.81231
    R1        2.93032   0.00000   0.00000   0.00000   0.00000   2.93032
    R2        2.07167   0.00000   0.00000   0.00000   0.00000   2.07167
    R3        2.07056   0.00000   0.00000   0.00000   0.00000   2.07056
    R4        2.07666   0.00000   0.00000   0.00000   0.00000   2.07666
    R5        2.84269   0.00000   0.00000   0.00000   0.00000   2.84269
    R6        2.06976   0.00000   0.00000   0.00000   0.00000   2.06976
    R7        2.08004   0.00000   0.00000   0.00000   0.00000   2.08004
    R8        2.62108   0.00000   0.00000   0.00000  -0.00001   2.62108
    R9        2.65368   0.00000   0.00000   0.00000   0.00000   2.65368
   R10        2.66169   0.00000   0.00000   0.00000   0.00001   2.66169
   R11        2.04220   0.00000   0.00000   0.00000   0.00000   2.04220
   R12        2.59597   0.00000  -0.00001   0.00000  -0.00001   2.59597
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   A10        1.87976   0.00000   0.00001   0.00000   0.00001   1.87977
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   D15       -1.14871   0.00000   0.00008   0.00002   0.00011  -1.14860
   D16       -3.12896   0.00000  -0.00002   0.00000  -0.00003  -3.12899
   D17        0.03075   0.00000  -0.00008  -0.00001  -0.00009   0.03066
   D18        0.00350   0.00000   0.00001  -0.00001   0.00001   0.00351
   D19       -3.11998   0.00000  -0.00005  -0.00001  -0.00006  -3.12003
   D20        3.13138   0.00000   0.00002   0.00003   0.00005   3.13142
   D21       -0.02601   0.00000   0.00007   0.00001   0.00008  -0.02593
   D22       -0.00214   0.00000  -0.00002   0.00003   0.00002  -0.00212
   D23        3.12366   0.00000   0.00003   0.00001   0.00004   3.12371
   D24       -0.00358   0.00000  -0.00001  -0.00002  -0.00003  -0.00361
   D25        3.09308   0.00000   0.00010   0.00004   0.00014   3.09322
   D26        3.12132   0.00000   0.00005  -0.00002   0.00003   3.12135
   D27       -0.06521   0.00000   0.00015   0.00005   0.00020  -0.06501
   D28       -0.00004   0.00000   0.00001  -0.00005  -0.00004  -0.00007
   D29       -3.13738   0.00000   0.00004  -0.00002   0.00002  -3.13737
   D30       -3.12579   0.00000  -0.00004  -0.00002  -0.00006  -3.12586
   D31        0.02004   0.00000  -0.00002   0.00000  -0.00001   0.02003
   D32        0.00217   0.00000   0.00000   0.00004   0.00004   0.00221
   D33       -3.09421   0.00000  -0.00011  -0.00002  -0.00013  -3.09433
   D34        3.13941   0.00000  -0.00003   0.00001  -0.00001   3.13939
   D35        0.04303   0.00000  -0.00013  -0.00005  -0.00018   0.04285
   D36        2.01593   0.00000  -0.00013   0.00000  -0.00012   2.01581
   D37       -2.58392   0.00000  -0.00013   0.00001  -0.00012  -2.58404
   D38        0.41395   0.00000  -0.00016  -0.00001  -0.00016   0.41379
   D39       -1.05505   0.00000  -0.00015  -0.00002  -0.00017  -1.05522
   D40       -1.17983   0.00000   0.00000   0.00008   0.00008  -1.17975
   D41        0.50351   0.00000  -0.00001   0.00009   0.00008   0.50359
   D42       -2.78181   0.00000  -0.00003   0.00007   0.00004  -2.78177
   D43        2.03238   0.00000  -0.00002   0.00006   0.00004   2.03241
   D44        1.06029   0.00000   0.00002   0.00000   0.00002   1.06031
   D45       -3.09888   0.00000   0.00001   0.00000   0.00001  -3.09887
   D46       -1.04536   0.00000   0.00002  -0.00001   0.00002  -1.04535
   D47       -1.03874   0.00000   0.00002   0.00001   0.00003  -1.03871
   D48        1.08527   0.00000   0.00001   0.00000   0.00002   1.08529
   D49        3.13879   0.00000   0.00002   0.00000   0.00002   3.13882
   D50       -3.12865   0.00000   0.00002   0.00001   0.00002  -3.12863
   D51       -1.00464   0.00000   0.00001   0.00000   0.00002  -1.00462
   D52        1.04888   0.00000   0.00002   0.00000   0.00002   1.04890
   D53       -1.06909   0.00000  -0.00007   0.00003  -0.00004  -1.06913
   D54        1.05444   0.00000  -0.00007   0.00004  -0.00004   1.05440
   D55        3.13141   0.00000  -0.00008   0.00004  -0.00004   3.13138
   D56        3.08358   0.00000  -0.00006   0.00003  -0.00003   3.08355
   D57       -1.07608   0.00000  -0.00006   0.00004  -0.00003  -1.07610
   D58        1.00090   0.00000  -0.00007   0.00004  -0.00003   1.00087
   D59        1.04840   0.00000  -0.00007   0.00004  -0.00003   1.04837
   D60       -3.11126   0.00000  -0.00007   0.00005  -0.00003  -3.11129
   D61       -1.03428   0.00000  -0.00008   0.00005  -0.00003  -1.03431
   D62       -0.87414   0.00000   0.00004  -0.00013  -0.00010  -0.87424
   D63        2.22527   0.00000   0.00002  -0.00014  -0.00012   2.22515
   D64       -3.01935   0.00000   0.00003  -0.00013  -0.00010  -3.01945
   D65        0.08006   0.00000   0.00002  -0.00014  -0.00012   0.07993
   D66        1.21645   0.00000   0.00005  -0.00015  -0.00009   1.21636
   D67       -1.96733   0.00000   0.00004  -0.00015  -0.00011  -1.96745
   D68        2.94017   0.00000  -0.00008   0.00003  -0.00005   2.94012
   D69       -0.15692   0.00000  -0.00006   0.00004  -0.00002  -0.15694
   D70       -2.95463   0.00000   0.00002  -0.00007  -0.00005  -2.95468
   D71        0.14375   0.00000   0.00000  -0.00008  -0.00007   0.14367
   D72        0.02770   0.00000   0.00013   0.00003   0.00017   0.02787
   D73       -0.12253   0.00000   0.00007   0.00008   0.00015  -0.12239
   D74        2.38387   0.00000  -0.00001   0.00004   0.00003   2.38390
   D75       -1.04582   0.00000   0.00001   0.00001   0.00002  -1.04580
   D76        1.07738   0.00000   0.00002   0.00001   0.00003   1.07741
   D77        3.09976   0.00000   0.00002   0.00001   0.00003   3.09979
   D78       -3.13464   0.00000   0.00001   0.00000   0.00001  -3.13463
   D79       -1.01144   0.00000   0.00002   0.00000   0.00002  -1.01142
   D80        1.01094   0.00000   0.00002   0.00000   0.00002   1.01096
   D81        1.06250   0.00000   0.00001   0.00000   0.00001   1.06251
   D82       -3.09748   0.00000   0.00002   0.00001   0.00002  -3.09746
   D83       -1.07510   0.00000   0.00002   0.00001   0.00002  -1.07507
   D84       -0.07657   0.00000  -0.00018  -0.00022  -0.00039  -0.07696
   D85        3.04333   0.00000  -0.00011  -0.00015  -0.00026   3.04307
   D86       -2.19781   0.00000  -0.00019  -0.00022  -0.00041  -2.19822
   D87        0.92209   0.00000  -0.00012  -0.00015  -0.00027   0.92182
   D88        2.05794   0.00000  -0.00018  -0.00022  -0.00040   2.05754
   D89       -1.10535   0.00000  -0.00011  -0.00015  -0.00026  -1.10562
   D90        3.11792   0.00000   0.00003  -0.00002   0.00001   3.11793
   D91        0.01058   0.00000   0.00005   0.00003   0.00008   0.01066
   D92       -0.00473   0.00000  -0.00003  -0.00008  -0.00011  -0.00484
   D93       -3.11207   0.00000  -0.00001  -0.00003  -0.00004  -3.11211
   D94       -3.11883   0.00000  -0.00001   0.00005   0.00004  -3.11879
   D95       -0.00635   0.00000  -0.00002  -0.00002  -0.00004  -0.00639
   D96        0.00639   0.00000   0.00004   0.00011   0.00014   0.00653
   D97        3.11887   0.00000   0.00003   0.00004   0.00006   3.11893
   D98        0.00133   0.00000   0.00001   0.00003   0.00004   0.00136
   D99       -2.90811   0.00000  -0.00002   0.00005   0.00003  -2.90808
   D100       3.11162   0.00000  -0.00001  -0.00002  -0.00003   3.11159
   D101       0.20219   0.00000  -0.00003   0.00000  -0.00004   0.20215
   D102      -0.00591   0.00000  -0.00004  -0.00009  -0.00013  -0.00604
   D103       3.09493   0.00000  -0.00002  -0.00004  -0.00006   3.09487
   D104      -3.11828   0.00000  -0.00003  -0.00002  -0.00005  -3.11833
   D105      -0.01744   0.00000  -0.00001   0.00003   0.00002  -0.01742
   D106       0.00282   0.00000   0.00002   0.00004   0.00006   0.00288
   D107       2.90884   0.00000   0.00005   0.00003   0.00008   2.90892
   D108      -3.09788   0.00000   0.00000  -0.00001  -0.00001  -3.09789
   D109      -0.19186   0.00000   0.00003  -0.00002   0.00001  -0.19185
   D110      -0.57857   0.00000   0.00001   0.00012   0.00013  -0.57844
   D111      -2.10391   0.00000   0.00001   0.00015   0.00016  -2.10374
   D112       1.06830   0.00000   0.00008   0.00011   0.00019   1.06850
   D113       2.70000   0.00000   0.00009   0.00015   0.00024   2.70024
   D114       2.84176   0.00000  -0.00002   0.00014   0.00011   2.84187
   D115       1.31642   0.00000  -0.00002   0.00016   0.00014   1.31657
   D116      -1.79456   0.00000   0.00005   0.00013   0.00018  -1.79438
   D117      -0.16286   0.00000   0.00006   0.00016   0.00022  -0.16263
   D118      -1.05880   0.00000   0.00000   0.00001   0.00001  -1.05879
   D119       3.09884   0.00000  -0.00001   0.00001   0.00000   3.09884
   D120       1.07469   0.00000  -0.00001   0.00001   0.00000   1.07469
   D121       1.04990   0.00000   0.00000   0.00001   0.00000   1.04990
   D122      -1.07565   0.00000  -0.00001   0.00001   0.00000  -1.07565
   D123      -3.09980   0.00000  -0.00001   0.00001   0.00000  -3.09980
   D124      -3.14081   0.00000   0.00000   0.00001   0.00000  -3.14080
   D125       1.01683   0.00000  -0.00001   0.00001  -0.00001   1.01683
   D126      -1.00732   0.00000  -0.00001   0.00001  -0.00001  -1.00732
   D127       0.29553   0.00000   0.00003   0.00005   0.00008   0.29560
   D128      -2.83447   0.00000  -0.00002   0.00005   0.00003  -2.83444
   D129       2.41815   0.00000   0.00003   0.00005   0.00008   2.41824
   D130      -0.71184   0.00000  -0.00001   0.00005   0.00003  -0.71181
   D131      -1.83055   0.00000   0.00003   0.00005   0.00008  -1.83047
   D132       1.32264   0.00000  -0.00002   0.00004   0.00003   1.32267
   D133      -3.12288   0.00000  -0.00005   0.00004  -0.00001  -3.12289
   D134       0.00798   0.00000  -0.00005  -0.00002  -0.00006   0.00791
   D135       0.00872   0.00000  -0.00001   0.00005   0.00004   0.00876
   D136       3.13958   0.00000   0.00000  -0.00001  -0.00002   3.13956
   D137       3.12503   0.00000   0.00005  -0.00002   0.00003   3.12507
   D138      -0.00250   0.00000   0.00005   0.00000   0.00006  -0.00244
   D139      -0.00763   0.00000   0.00001  -0.00002  -0.00001  -0.00763
   D140      -3.13516   0.00000   0.00002   0.00000   0.00002  -3.13514
   D141      -0.00662   0.00000   0.00000  -0.00006  -0.00006  -0.00667
   D142       2.96122   0.00000   0.00009   0.00002   0.00011   2.96133
   D143      -3.13842   0.00000   0.00000   0.00000  -0.00001  -3.13843
   D144      -0.17059   0.00000   0.00008   0.00008   0.00016  -0.17043
   D145       0.00387   0.00000  -0.00001  -0.00002  -0.00003   0.00384
   D146      -3.11011   0.00000   0.00000  -0.00001  -0.00001  -3.11012
   D147       3.13137   0.00000  -0.00002  -0.00004  -0.00005   3.13132
   D148       0.01740   0.00000   0.00000  -0.00003  -0.00003   0.01737
   D149       0.00160   0.00000   0.00001   0.00005   0.00005   0.00165
   D150      -2.97024   0.00000  -0.00006  -0.00003  -0.00009  -2.97033
   D151       3.11556   0.00000  -0.00001   0.00004   0.00003   3.11559
   D152       0.14372   0.00000  -0.00008  -0.00004  -0.00012   0.14360
   D153      -1.46332   0.00000  -0.00003  -0.00004  -0.00007  -1.46339
   D154       0.19601   0.00000   0.00005  -0.00004   0.00001   0.19603
   D155       1.70514   0.00000  -0.00001  -0.00005  -0.00007   1.70507
   D156      -3.10487   0.00000  -0.00007  -0.00005  -0.00011  -3.10498
   D157       1.47336   0.00000   0.00006   0.00005   0.00011   1.47347
   D158       3.13269   0.00000   0.00014   0.00006   0.00020   3.13289
   D159      -1.64137   0.00000   0.00008   0.00004   0.00012  -1.64125
   D160      -0.16819   0.00000   0.00002   0.00005   0.00007  -0.16812
   D161       0.09332   0.00000  -0.00009  -0.00003  -0.00012   0.09319
   D162      -2.48951   0.00000  -0.00003   0.00000  -0.00003  -2.48955
   D163       1.71840   0.00000   0.00004  -0.00009  -0.00005   1.71834
   D164       0.05118   0.00000  -0.00005  -0.00010  -0.00015   0.05104
   D165      -1.46988   0.00000   0.00001  -0.00009  -0.00008  -1.46996
   D166      -2.93282   0.00000   0.00007  -0.00009  -0.00002  -2.93284
   D167      -0.73948   0.00000   0.00011  -0.00004   0.00007  -0.73941
   D168      -2.40669   0.00000   0.00002  -0.00005  -0.00003  -2.40671
   D169       2.35543   0.00000   0.00007  -0.00003   0.00004   2.35547
   D170       0.89249   0.00000   0.00013  -0.00003   0.00010   0.89259
   D171       0.81851   0.00000  -0.00008   0.00006  -0.00002   0.81850
   D172      -2.34081   0.00000   0.00001  -0.00007  -0.00006  -2.34088
   D173       0.10454   0.00000  -0.00001  -0.00007  -0.00007   0.10447
   D174      -3.08979   0.00000  -0.00004  -0.00009  -0.00012  -3.08992
   D175      -3.02000   0.00000  -0.00009   0.00006  -0.00003  -3.02003
   D176       0.06885   0.00000  -0.00012   0.00004  -0.00008   0.06877
   D177      -1.16280   0.00000   0.00007   0.00030   0.00037  -1.16244
   D178       0.88354   0.00000   0.00006   0.00029   0.00035   0.88389
   D179       3.01087   0.00000   0.00005   0.00029   0.00034   3.01121
   D180       1.96193   0.00000   0.00015   0.00017   0.00032   1.96225
   D181      -2.27492   0.00000   0.00014   0.00017   0.00031  -2.27462
   D182      -0.14759   0.00000   0.00013   0.00016   0.00029  -0.14730
   D183       3.08606   0.00000   0.00016  -0.00003   0.00012   3.08619
   D184       1.39315   0.00000   0.00014  -0.00004   0.00010   1.39325
   D185      -1.60538   0.00000   0.00017  -0.00002   0.00014  -1.60524
   D186      -0.14795   0.00000   0.00014  -0.00001   0.00013  -0.14782
   D187      -1.37033   0.00000   0.00002   0.00004   0.00007  -1.37026
   D188       0.65528   0.00000   0.00004   0.00006   0.00010   0.65538
   D189       2.72971   0.00000   0.00006   0.00005   0.00011   2.72982
   D190       1.82388   0.00000   0.00006   0.00006   0.00012   1.82400
   D191      -2.43370   0.00000   0.00008   0.00008   0.00016  -2.43354
   D192      -0.35927   0.00000   0.00009   0.00007   0.00016  -0.35910
   D193       0.74724   0.00000  -0.00005  -0.00007  -0.00013   0.74711
   D194      -2.46859   0.00000  -0.00005  -0.00012  -0.00017  -2.46876
   D195      -1.32773   0.00000  -0.00006  -0.00008  -0.00015  -1.32787
   D196       1.73963   0.00000  -0.00006  -0.00013  -0.00019   1.73944
   D197       2.90102   0.00000  -0.00009  -0.00008  -0.00017   2.90085
   D198      -0.31481   0.00000  -0.00008  -0.00013  -0.00021  -0.31502
   D199       0.90324   0.00000   0.00011   0.00006   0.00017   0.90341
   D200      -2.15910   0.00000   0.00011   0.00011   0.00022  -2.15888
   D201       0.00418   0.00000  -0.00011   0.00002  -0.00009   0.00410
   D202      -2.90248   0.00000  -0.00002   0.00002   0.00000  -2.90248
   D203       3.06893   0.00000  -0.00010  -0.00003  -0.00013   3.06880
   D204       0.16227   0.00000  -0.00002  -0.00003  -0.00004   0.16223
   D205       2.12126   0.00000  -0.00005  -0.00001  -0.00006   2.12120
   D206      -2.64988   0.00000  -0.00007  -0.00004  -0.00011  -2.64999
   D207       0.48377   0.00000  -0.00011  -0.00001  -0.00012   0.48365
   D208      -1.16051   0.00000  -0.00014  -0.00004  -0.00017  -1.16069
   D209      -2.48876   0.00000  -0.00011   0.00015   0.00004  -2.48872
   D210      -0.39832   0.00000  -0.00013   0.00015   0.00002  -0.39830
   D211       1.67812   0.00000  -0.00010   0.00015   0.00005   1.67817
   D212       0.88459   0.00000  -0.00003   0.00015   0.00012   0.88471
   D213       2.97503   0.00000  -0.00004   0.00016   0.00011   2.97514
   D214      -1.23171   0.00000  -0.00002   0.00016   0.00014  -1.23158
         Item               Value     Threshold  Converged?
 Maximum Force            0.000012     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001254     0.001800     YES
 RMS     Displacement     0.000200     0.001200     YES
 Predicted change in Energy=-1.485390D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.0716         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                 2.54           -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 3.5595         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                -5.2303         -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                 0.8988         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 0.1467         -DE/DX =    0.0                 !
 ! X14   R(14,-1)               -2.2674         -DE/DX =    0.0                 !
 ! Y14   R(14,-2)                4.2378         -DE/DX =    0.0                 !
 ! Z14   R(14,-3)               -2.9831         -DE/DX =    0.0                 !
 ! X21   R(21,-1)                4.686          -DE/DX =    0.0                 !
 ! Y21   R(21,-2)                4.0033         -DE/DX =    0.0                 !
 ! Z21   R(21,-3)                1.4882         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5507         -DE/DX =    0.0                 !
 ! R2    R(1,28)                 1.0963         -DE/DX =    0.0                 !
 ! R3    R(1,29)                 1.0957         -DE/DX =    0.0                 !
 ! R4    R(1,30)                 1.0989         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5043         -DE/DX =    0.0                 !
 ! R6    R(2,31)                 1.0953         -DE/DX =    0.0                 !
 ! R7    R(2,32)                 1.1007         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.387          -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4043         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4085         -DE/DX =    0.0                 !
 ! R11   R(4,33)                 1.0807         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3737         -DE/DX =    0.0                 !
 ! R13   R(5,34)                 1.0115         -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.3415         -DE/DX =    0.0                 !
 ! R15   R(6,35)                 1.0774         -DE/DX =    0.0                 !
 ! R16   R(7,81)                 2.2141         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.5446         -DE/DX =    0.0                 !
 ! R18   R(8,36)                 1.0971         -DE/DX =    0.0                 !
 ! R19   R(8,37)                 1.0993         -DE/DX =    0.0                 !
 ! R20   R(8,38)                 1.0985         -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.5489         -DE/DX =    0.0                 !
 ! R22   R(9,39)                 1.0994         -DE/DX =    0.0                 !
 ! R23   R(9,40)                 1.0969         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.5271         -DE/DX =    0.0                 !
 ! R25   R(10,41)                1.0962         -DE/DX =    0.0                 !
 ! R26   R(10,42)                1.0993         -DE/DX =    0.0                 !
 ! R27   R(11,12)                1.2775         -DE/DX =    0.0                 !
 ! R28   R(11,13)                1.3342         -DE/DX =    0.0                 !
 ! R29   R(12,60)                2.1263         -DE/DX =    0.0                 !
 ! R30   R(13,61)                1.4062         -DE/DX =    0.0                 !
 ! R31   R(14,15)                1.5431         -DE/DX =    0.0                 !
 ! R32   R(14,43)                1.0963         -DE/DX =    0.0                 !
 ! R33   R(14,44)                1.0956         -DE/DX =    0.0                 !
 ! R34   R(14,45)                1.0972         -DE/DX =    0.0                 !
 ! R35   R(15,16)                1.5064         -DE/DX =    0.0                 !
 ! R36   R(15,46)                1.1005         -DE/DX =    0.0                 !
 ! R37   R(15,47)                1.1009         -DE/DX =    0.0                 !
 ! R38   R(16,17)                1.3868         -DE/DX =    0.0                 !
 ! R39   R(16,18)                1.4056         -DE/DX =    0.0                 !
 ! R40   R(17,20)                1.4067         -DE/DX =    0.0                 !
 ! R41   R(17,48)                1.0771         -DE/DX =    0.0                 !
 ! R42   R(18,19)                1.3736         -DE/DX =    0.0                 !
 ! R43   R(18,49)                1.0121         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3404         -DE/DX =    0.0                 !
 ! R45   R(19,50)                1.0775         -DE/DX =    0.0                 !
 ! R46   R(20,81)                2.1627         -DE/DX =    0.0                 !
 ! R47   R(21,22)                1.5437         -DE/DX =    0.0                 !
 ! R48   R(21,51)                1.0968         -DE/DX =    0.0                 !
 ! R49   R(21,52)                1.0967         -DE/DX =    0.0                 !
 ! R50   R(21,53)                1.0957         -DE/DX =    0.0                 !
 ! R51   R(22,23)                1.5049         -DE/DX =    0.0                 !
 ! R52   R(22,54)                1.1001         -DE/DX =    0.0                 !
 ! R53   R(22,55)                1.1002         -DE/DX =    0.0                 !
 ! R54   R(23,24)                1.3875         -DE/DX =    0.0                 !
 ! R55   R(23,25)                1.4038         -DE/DX =    0.0                 !
 ! R56   R(24,27)                1.4026         -DE/DX =    0.0                 !
 ! R57   R(24,56)                1.0774         -DE/DX =    0.0                 !
 ! R58   R(25,26)                1.3771         -DE/DX =    0.0                 !
 ! R59   R(25,57)                1.0122         -DE/DX =    0.0                 !
 ! R60   R(26,27)                1.3381         -DE/DX =    0.0                 !
 ! R61   R(26,58)                1.078          -DE/DX =    0.0                 !
 ! R62   R(27,81)                2.1676         -DE/DX =    0.0                 !
 ! R63   R(59,60)                0.984          -DE/DX =    0.0                 !
 ! R64   R(59,61)                1.0814         -DE/DX =    0.0                 !
 ! R65   R(59,81)                2.002          -DE/DX =    0.0                 !
 ! R66   R(62,63)                1.2681         -DE/DX =    0.0                 !
 ! R67   R(62,64)                1.3653         -DE/DX =    0.0                 !
 ! R68   R(62,77)                1.5165         -DE/DX =    0.0                 !
 ! R69   R(63,81)                2.1852         -DE/DX =    0.0                 !
 ! R70   R(64,65)                1.4681         -DE/DX =    0.0                 !
 ! R71   R(64,71)                1.013          -DE/DX =    0.0                 !
 ! R72   R(65,66)                1.5354         -DE/DX =    0.0                 !
 ! R73   R(65,69)                1.0982         -DE/DX =    0.0                 !
 ! R74   R(65,70)                1.0946         -DE/DX =    0.0                 !
 ! R75   R(66,67)                1.2776         -DE/DX =    0.0                 !
 ! R76   R(66,68)                1.3467         -DE/DX =    0.0                 !
 ! R77   R(67,81)                2.1683         -DE/DX =    0.0                 !
 ! R78   R(68,72)                1.0149         -DE/DX =    0.0                 !
 ! R79   R(68,73)                1.4765         -DE/DX =    0.0                 !
 ! R80   R(73,74)                1.0946         -DE/DX =    0.0                 !
 ! R81   R(73,75)                1.0917         -DE/DX =    0.0                 !
 ! R82   R(73,76)                1.0963         -DE/DX =    0.0                 !
 ! R83   R(77,78)                1.0965         -DE/DX =    0.0                 !
 ! R84   R(77,79)                1.0945         -DE/DX =    0.0                 !
 ! R85   R(77,80)                1.0946         -DE/DX =    0.0                 !
 ! A1    A(2,1,28)             110.2218         -DE/DX =    0.0                 !
 ! A2    A(2,1,29)             110.9052         -DE/DX =    0.0                 !
 ! A3    A(2,1,30)             111.9048         -DE/DX =    0.0                 !
 ! A4    A(28,1,29)            108.1799         -DE/DX =    0.0                 !
 ! A5    A(28,1,30)            107.3279         -DE/DX =    0.0                 !
 ! A6    A(29,1,30)            108.1537         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              114.0302         -DE/DX =    0.0                 !
 ! A8    A(1,2,31)             109.3838         -DE/DX =    0.0                 !
 ! A9    A(1,2,32)             109.1426         -DE/DX =    0.0                 !
 ! A10   A(3,2,31)             107.7024         -DE/DX =    0.0                 !
 ! A11   A(3,2,32)             109.9313         -DE/DX =    0.0                 !
 ! A12   A(31,2,32)            106.3627         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              132.103          -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              123.0131         -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              104.8819         -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              110.0104         -DE/DX =    0.0                 !
 ! A17   A(3,4,33)             128.3405         -DE/DX =    0.0                 !
 ! A18   A(7,4,33)             121.6409         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              108.5726         -DE/DX =    0.0                 !
 ! A20   A(3,5,34)             125.6023         -DE/DX =    0.0                 !
 ! A21   A(6,5,34)             125.8184         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              110.415          -DE/DX =    0.0                 !
 ! A23   A(5,6,35)             123.7073         -DE/DX =    0.0                 !
 ! A24   A(7,6,35)             125.8771         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              106.1197         -DE/DX =    0.0                 !
 ! A26   A(4,7,81)             126.6756         -DE/DX =    0.0                 !
 ! A27   A(6,7,81)             127.1488         -DE/DX =    0.0                 !
 ! A28   A(9,8,36)             110.8779         -DE/DX =    0.0                 !
 ! A29   A(9,8,37)             110.8618         -DE/DX =    0.0                 !
 ! A30   A(9,8,38)             110.8126         -DE/DX =    0.0                 !
 ! A31   A(36,8,37)            108.248          -DE/DX =    0.0                 !
 ! A32   A(36,8,38)            108.056          -DE/DX =    0.0                 !
 ! A33   A(37,8,38)            107.867          -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             112.8938         -DE/DX =    0.0                 !
 ! A35   A(8,9,39)             109.6367         -DE/DX =    0.0                 !
 ! A36   A(8,9,40)             109.4477         -DE/DX =    0.0                 !
 ! A37   A(10,9,39)            108.9748         -DE/DX =    0.0                 !
 ! A38   A(10,9,40)            108.2553         -DE/DX =    0.0                 !
 ! A39   A(39,9,40)            107.4795         -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            111.074          -DE/DX =    0.0                 !
 ! A41   A(9,10,41)            111.2068         -DE/DX =    0.0                 !
 ! A42   A(9,10,42)            109.0826         -DE/DX =    0.0                 !
 ! A43   A(11,10,41)           109.0659         -DE/DX =    0.0                 !
 ! A44   A(11,10,42)           108.3238         -DE/DX =    0.0                 !
 ! A45   A(41,10,42)           107.9933         -DE/DX =    0.0                 !
 ! A46   A(10,11,12)           120.259          -DE/DX =    0.0                 !
 ! A47   A(10,11,13)           117.1744         -DE/DX =    0.0                 !
 ! A48   A(12,11,13)           122.5201         -DE/DX =    0.0                 !
 ! A49   A(11,12,60)           104.6323         -DE/DX =    0.0                 !
 ! A50   A(11,13,61)           104.3131         -DE/DX =    0.0                 !
 ! A51   A(15,14,43)           111.0886         -DE/DX =    0.0                 !
 ! A52   A(15,14,44)           110.1491         -DE/DX =    0.0                 !
 ! A53   A(15,14,45)           111.259          -DE/DX =    0.0                 !
 ! A54   A(43,14,44)           108.0462         -DE/DX =    0.0                 !
 ! A55   A(43,14,45)           108.3456         -DE/DX =    0.0                 !
 ! A56   A(44,14,45)           107.8313         -DE/DX =    0.0                 !
 ! A57   A(14,15,16)           113.2768         -DE/DX =    0.0                 !
 ! A58   A(14,15,46)           108.9317         -DE/DX =    0.0                 !
 ! A59   A(14,15,47)           109.2667         -DE/DX =    0.0                 !
 ! A60   A(16,15,46)           109.1317         -DE/DX =    0.0                 !
 ! A61   A(16,15,47)           109.5857         -DE/DX =    0.0                 !
 ! A62   A(46,15,47)           106.4164         -DE/DX =    0.0                 !
 ! A63   A(15,16,17)           133.0788         -DE/DX =    0.0                 !
 ! A64   A(15,16,18)           122.3215         -DE/DX =    0.0                 !
 ! A65   A(17,16,18)           104.5911         -DE/DX =    0.0                 !
 ! A66   A(16,17,20)           110.103          -DE/DX =    0.0                 !
 ! A67   A(16,17,48)           128.6226         -DE/DX =    0.0                 !
 ! A68   A(20,17,48)           121.2456         -DE/DX =    0.0                 !
 ! A69   A(16,18,19)           108.854          -DE/DX =    0.0                 !
 ! A70   A(16,18,49)           125.41           -DE/DX =    0.0                 !
 ! A71   A(19,18,49)           125.7129         -DE/DX =    0.0                 !
 ! A72   A(18,19,20)           110.1071         -DE/DX =    0.0                 !
 ! A73   A(18,19,50)           124.7878         -DE/DX =    0.0                 !
 ! A74   A(20,19,50)           125.0603         -DE/DX =    0.0                 !
 ! A75   A(17,20,19)           106.3435         -DE/DX =    0.0                 !
 ! A76   A(17,20,81)           125.5088         -DE/DX =    0.0                 !
 ! A77   A(19,20,81)           126.6364         -DE/DX =    0.0                 !
 ! A78   A(22,21,51)           111.2301         -DE/DX =    0.0                 !
 ! A79   A(22,21,52)           111.2464         -DE/DX =    0.0                 !
 ! A80   A(22,21,53)           110.3076         -DE/DX =    0.0                 !
 ! A81   A(51,21,52)           108.2932         -DE/DX =    0.0                 !
 ! A82   A(51,21,53)           107.5784         -DE/DX =    0.0                 !
 ! A83   A(52,21,53)           108.0491         -DE/DX =    0.0                 !
 ! A84   A(21,22,23)           112.166          -DE/DX =    0.0                 !
 ! A85   A(21,22,54)           109.3143         -DE/DX =    0.0                 !
 ! A86   A(21,22,55)           109.2535         -DE/DX =    0.0                 !
 ! A87   A(23,22,54)           109.6065         -DE/DX =    0.0                 !
 ! A88   A(23,22,55)           109.9985         -DE/DX =    0.0                 !
 ! A89   A(54,22,55)           106.3289         -DE/DX =    0.0                 !
 ! A90   A(22,23,24)           131.844          -DE/DX =    0.0                 !
 ! A91   A(22,23,25)           123.5373         -DE/DX =    0.0                 !
 ! A92   A(24,23,25)           104.6161         -DE/DX =    0.0                 !
 ! A93   A(23,24,27)           110.1286         -DE/DX =    0.0                 !
 ! A94   A(23,24,56)           128.7109         -DE/DX =    0.0                 !
 ! A95   A(27,24,56)           121.1577         -DE/DX =    0.0                 !
 ! A96   A(23,25,26)           108.7202         -DE/DX =    0.0                 !
 ! A97   A(23,25,57)           125.5722         -DE/DX =    0.0                 !
 ! A98   A(26,25,57)           125.7023         -DE/DX =    0.0                 !
 ! A99   A(25,26,27)           110.0363         -DE/DX =    0.0                 !
 ! A100  A(25,26,58)           124.94           -DE/DX =    0.0                 !
 ! A101  A(27,26,58)           125.0032         -DE/DX =    0.0                 !
 ! A102  A(24,27,26)           106.4964         -DE/DX =    0.0                 !
 ! A103  A(24,27,81)           127.2435         -DE/DX =    0.0                 !
 ! A104  A(26,27,81)           125.4477         -DE/DX =    0.0                 !
 ! A105  A(60,59,61)           100.6242         -DE/DX =    0.0                 !
 ! A106  A(60,59,81)           126.0457         -DE/DX =    0.0                 !
 ! A107  A(61,59,81)           124.4258         -DE/DX =    0.0                 !
 ! A108  A(12,60,59)           120.4483         -DE/DX =    0.0                 !
 ! A109  A(63,62,64)           122.0342         -DE/DX =    0.0                 !
 ! A110  A(63,62,77)           121.0085         -DE/DX =    0.0                 !
 ! A111  A(64,62,77)           116.9499         -DE/DX =    0.0                 !
 ! A112  A(62,63,81)           136.1569         -DE/DX =    0.0                 !
 ! A113  A(62,64,65)           123.2418         -DE/DX =    0.0                 !
 ! A114  A(62,64,71)           118.468          -DE/DX =    0.0                 !
 ! A115  A(65,64,71)           118.2237         -DE/DX =    0.0                 !
 ! A116  A(64,65,66)           113.5778         -DE/DX =    0.0                 !
 ! A117  A(64,65,69)           109.2423         -DE/DX =    0.0                 !
 ! A118  A(64,65,70)           108.6713         -DE/DX =    0.0                 !
 ! A119  A(66,65,69)           104.3771         -DE/DX =    0.0                 !
 ! A120  A(66,65,70)           111.779          -DE/DX =    0.0                 !
 ! A121  A(69,65,70)           109.0363         -DE/DX =    0.0                 !
 ! A122  A(65,66,67)           119.9734         -DE/DX =    0.0                 !
 ! A123  A(65,66,68)           116.6958         -DE/DX =    0.0                 !
 ! A124  A(67,66,68)           123.1847         -DE/DX =    0.0                 !
 ! A125  A(66,67,81)           122.4384         -DE/DX =    0.0                 !
 ! A126  A(66,68,72)           118.2092         -DE/DX =    0.0                 !
 ! A127  A(66,68,73)           123.7546         -DE/DX =    0.0                 !
 ! A128  A(72,68,73)           116.7374         -DE/DX =    0.0                 !
 ! A129  A(68,73,74)           109.6196         -DE/DX =    0.0                 !
 ! A130  A(68,73,75)           108.6994         -DE/DX =    0.0                 !
 ! A131  A(68,73,76)           108.848          -DE/DX =    0.0                 !
 ! A132  A(74,73,75)           109.5967         -DE/DX =    0.0                 !
 ! A133  A(74,73,76)           110.7351         -DE/DX =    0.0                 !
 ! A134  A(75,73,76)           109.3071         -DE/DX =    0.0                 !
 ! A135  A(62,77,78)           109.0701         -DE/DX =    0.0                 !
 ! A136  A(62,77,79)           109.1326         -DE/DX =    0.0                 !
 ! A137  A(62,77,80)           113.211          -DE/DX =    0.0                 !
 ! A138  A(78,77,79)           107.5603         -DE/DX =    0.0                 !
 ! A139  A(78,77,80)           108.4735         -DE/DX =    0.0                 !
 ! A140  A(79,77,80)           109.2383         -DE/DX =    0.0                 !
 ! A141  A(7,81,20)             95.4061         -DE/DX =    0.0                 !
 ! A142  A(7,81,27)             86.7931         -DE/DX =    0.0                 !
 ! A143  A(7,81,59)             94.2078         -DE/DX =    0.0                 !
 ! A144  A(7,81,67)             93.9227         -DE/DX =    0.0                 !
 ! A145  A(20,81,27)            96.713          -DE/DX =    0.0                 !
 ! A146  A(20,81,59)            91.3778         -DE/DX =    0.0                 !
 ! A147  A(20,81,63)            87.0714         -DE/DX =    0.0                 !
 ! A148  A(27,81,63)            85.1426         -DE/DX =    0.0                 !
 ! A149  A(27,81,67)            87.8266         -DE/DX =    0.0                 !
 ! A150  A(59,81,63)            93.5545         -DE/DX =    0.0                 !
 ! A151  A(59,81,67)            83.9078         -DE/DX =    0.0                 !
 ! A152  A(63,81,67)            84.2463         -DE/DX =    0.0                 !
 ! A153  L(13,61,59,3,-1)      180.3077         -DE/DX =    0.0                 !
 ! A154  L(7,81,63,20,-1)      182.4775         -DE/DX =    0.0                 !
 ! A155  L(20,81,67,7,-1)      189.3288         -DE/DX =    0.0                 !
 ! A156  L(27,81,59,7,-1)      181.0009         -DE/DX =    0.0                 !
 ! A157  L(13,61,59,3,-2)      194.2312         -DE/DX =    0.0                 !
 ! A158  L(7,81,63,20,-2)      172.1518         -DE/DX =    0.0                 !
 ! A159  L(20,81,67,7,-2)      175.9543         -DE/DX =    0.0                 !
 ! A160  L(27,81,59,7,-2)      188.2347         -DE/DX =    0.0                 !
 ! D1    D(28,1,2,3)           178.4006         -DE/DX =    0.0                 !
 ! D2    D(28,1,2,31)           57.7499         -DE/DX =    0.0                 !
 ! D3    D(28,1,2,32)          -58.2426         -DE/DX =    0.0                 !
 ! D4    D(29,1,2,3)            58.6235         -DE/DX =    0.0                 !
 ! D5    D(29,1,2,31)          -62.0272         -DE/DX =    0.0                 !
 ! D6    D(29,1,2,32)         -178.0197         -DE/DX =    0.0                 !
 ! D7    D(30,1,2,3)           -62.2445         -DE/DX =    0.0                 !
 ! D8    D(30,1,2,31)          177.1048         -DE/DX =    0.0                 !
 ! D9    D(30,1,2,32)           61.1123         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)           -123.4909         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)             57.1121         -DE/DX =    0.0                 !
 ! D12   D(31,2,3,4)            -1.9058         -DE/DX =    0.0                 !
 ! D13   D(31,2,3,5)           178.6971         -DE/DX =    0.0                 !
 ! D14   D(32,2,3,4)           113.5809         -DE/DX =    0.0                 !
 ! D15   D(32,2,3,5)           -65.8161         -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)           -179.2763         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,33)             1.7617         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)              0.2006         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,33)          -178.7614         -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)            179.4146         -DE/DX =    0.0                 !
 ! D21   D(2,3,5,34)            -1.4901         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)             -0.1225         -DE/DX =    0.0                 !
 ! D23   D(4,3,5,34)           178.9727         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)             -0.2053         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,81)           177.2202         -DE/DX =    0.0                 !
 ! D26   D(33,4,7,6)           178.8384         -DE/DX =    0.0                 !
 ! D27   D(33,4,7,81)           -3.7361         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)             -0.002          -DE/DX =    0.0                 !
 ! D29   D(3,5,6,35)          -179.7588         -DE/DX =    0.0                 !
 ! D30   D(34,5,6,7)          -179.0948         -DE/DX =    0.0                 !
 ! D31   D(34,5,6,35)            1.1484         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)              0.1245         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,81)          -177.285          -DE/DX =    0.0                 !
 ! D34   D(35,6,7,4)           179.8748         -DE/DX =    0.0                 !
 ! D35   D(35,6,7,81)            2.4653         -DE/DX =    0.0                 !
 ! D36   D(4,7,81,20)          115.5044         -DE/DX =    0.0                 !
 ! D37   D(4,7,81,27)         -148.0477         -DE/DX =    0.0                 !
 ! D38   D(4,7,81,59)           23.7176         -DE/DX =    0.0                 !
 ! D39   D(4,7,81,67)          -60.4499         -DE/DX =    0.0                 !
 ! D40   D(6,7,81,20)          -67.599          -DE/DX =    0.0                 !
 ! D41   D(6,7,81,27)           28.8489         -DE/DX =    0.0                 !
 ! D42   D(6,7,81,59)         -159.3858         -DE/DX =    0.0                 !
 ! D43   D(6,7,81,67)          116.4467         -DE/DX =    0.0                 !
 ! D44   D(36,8,9,10)           60.7502         -DE/DX =    0.0                 !
 ! D45   D(36,8,9,39)         -177.5529         -DE/DX =    0.0                 !
 ! D46   D(36,8,9,40)          -59.8949         -DE/DX =    0.0                 !
 ! D47   D(37,8,9,10)          -59.5152         -DE/DX =    0.0                 !
 ! D48   D(37,8,9,39)           62.1817         -DE/DX =    0.0                 !
 ! D49   D(37,8,9,40)          179.8396         -DE/DX =    0.0                 !
 ! D50   D(38,8,9,10)         -179.2586         -DE/DX =    0.0                 !
 ! D51   D(38,8,9,39)          -57.5617         -DE/DX =    0.0                 !
 ! D52   D(38,8,9,40)           60.0963         -DE/DX =    0.0                 !
 ! D53   D(8,9,10,11)          -61.2544         -DE/DX =    0.0                 !
 ! D54   D(8,9,10,41)           60.4149         -DE/DX =    0.0                 !
 ! D55   D(8,9,10,42)          179.4168         -DE/DX =    0.0                 !
 ! D56   D(39,9,10,11)         176.676          -DE/DX =    0.0                 !
 ! D57   D(39,9,10,41)         -61.6547         -DE/DX =    0.0                 !
 ! D58   D(39,9,10,42)          57.3472         -DE/DX =    0.0                 !
 ! D59   D(40,9,10,11)          60.0687         -DE/DX =    0.0                 !
 ! D60   D(40,9,10,41)        -178.262          -DE/DX =    0.0                 !
 ! D61   D(40,9,10,42)         -59.26           -DE/DX =    0.0                 !
 ! D62   D(9,10,11,12)         -50.0845         -DE/DX =    0.0                 !
 ! D63   D(9,10,11,13)         127.4984         -DE/DX =    0.0                 !
 ! D64   D(41,10,11,12)       -172.9961         -DE/DX =    0.0                 !
 ! D65   D(41,10,11,13)          4.5868         -DE/DX =    0.0                 !
 ! D66   D(42,10,11,12)         69.6972         -DE/DX =    0.0                 !
 ! D67   D(42,10,11,13)       -112.7198         -DE/DX =    0.0                 !
 ! D68   D(10,11,12,60)        168.4592         -DE/DX =    0.0                 !
 ! D69   D(13,11,12,60)         -8.9906         -DE/DX =    0.0                 !
 ! D70   D(10,11,13,61)       -169.2879         -DE/DX =    0.0                 !
 ! D71   D(12,11,13,61)          8.2361         -DE/DX =    0.0                 !
 ! D72   D(11,12,60,59)          1.587          -DE/DX =    0.0                 !
 ! D73   D(11,13,59,60)         -7.0207         -DE/DX =    0.0                 !
 ! D74   D(11,13,59,81)        136.5858         -DE/DX =    0.0                 !
 ! D75   D(43,14,15,16)        -59.9211         -DE/DX =    0.0                 !
 ! D76   D(43,14,15,46)         61.7294         -DE/DX =    0.0                 !
 ! D77   D(43,14,15,47)        177.6034         -DE/DX =    0.0                 !
 ! D78   D(44,14,15,16)       -179.6017         -DE/DX =    0.0                 !
 ! D79   D(44,14,15,46)        -57.9513         -DE/DX =    0.0                 !
 ! D80   D(44,14,15,47)         57.9228         -DE/DX =    0.0                 !
 ! D81   D(45,14,15,16)         60.8768         -DE/DX =    0.0                 !
 ! D82   D(45,14,15,46)       -177.4727         -DE/DX =    0.0                 !
 ! D83   D(45,14,15,47)        -61.5986         -DE/DX =    0.0                 !
 ! D84   D(14,15,16,17)         -4.387          -DE/DX =    0.0                 !
 ! D85   D(14,15,16,18)        174.37           -DE/DX =    0.0                 !
 ! D86   D(46,15,16,17)       -125.9253         -DE/DX =    0.0                 !
 ! D87   D(46,15,16,18)         52.8317         -DE/DX =    0.0                 !
 ! D88   D(47,15,16,17)        117.9111         -DE/DX =    0.0                 !
 ! D89   D(47,15,16,18)        -63.3319         -DE/DX =    0.0                 !
 ! D90   D(15,16,17,20)        178.6436         -DE/DX =    0.0                 !
 ! D91   D(15,16,17,48)          0.6059         -DE/DX =    0.0                 !
 ! D92   D(18,16,17,20)         -0.271          -DE/DX =    0.0                 !
 ! D93   D(18,16,17,48)       -178.3086         -DE/DX =    0.0                 !
 ! D94   D(15,16,18,19)       -178.6958         -DE/DX =    0.0                 !
 ! D95   D(15,16,18,49)         -0.3638         -DE/DX =    0.0                 !
 ! D96   D(17,16,18,19)          0.3661         -DE/DX =    0.0                 !
 ! D97   D(17,16,18,49)        178.698          -DE/DX =    0.0                 !
 ! D98   D(16,17,20,19)          0.0761         -DE/DX =    0.0                 !
 ! D99   D(16,17,20,81)       -166.6222         -DE/DX =    0.0                 !
 ! D100  D(48,17,20,19)        178.2829         -DE/DX =    0.0                 !
 ! D101  D(48,17,20,81)         11.5846         -DE/DX =    0.0                 !
 ! D102  D(16,18,19,20)         -0.3388         -DE/DX =    0.0                 !
 ! D103  D(16,18,19,50)        177.3263         -DE/DX =    0.0                 !
 ! D104  D(49,18,19,20)       -178.6644         -DE/DX =    0.0                 !
 ! D105  D(49,18,19,50)         -0.9993         -DE/DX =    0.0                 !
 ! D106  D(18,19,20,17)          0.1617         -DE/DX =    0.0                 !
 ! D107  D(18,19,20,81)        166.6644         -DE/DX =    0.0                 !
 ! D108  D(50,19,20,17)       -177.4956         -DE/DX =    0.0                 !
 ! D109  D(50,19,20,81)        -10.993          -DE/DX =    0.0                 !
 ! D110  D(17,20,81,7)         -33.1494         -DE/DX =    0.0                 !
 ! D111  D(17,20,81,27)       -120.5449         -DE/DX =    0.0                 !
 ! D112  D(17,20,81,59)         61.2093         -DE/DX =    0.0                 !
 ! D113  D(17,20,81,63)        154.6989         -DE/DX =    0.0                 !
 ! D114  D(19,20,81,7)         162.8208         -DE/DX =    0.0                 !
 ! D115  D(19,20,81,27)         75.4253         -DE/DX =    0.0                 !
 ! D116  D(19,20,81,59)       -102.8205         -DE/DX =    0.0                 !
 ! D117  D(19,20,81,63)         -9.3309         -DE/DX =    0.0                 !
 ! D118  D(51,21,22,23)        -60.6646         -DE/DX =    0.0                 !
 ! D119  D(51,21,22,54)        177.5506         -DE/DX =    0.0                 !
 ! D120  D(51,21,22,55)         61.5753         -DE/DX =    0.0                 !
 ! D121  D(52,21,22,23)         60.1548         -DE/DX =    0.0                 !
 ! D122  D(52,21,22,54)        -61.63           -DE/DX =    0.0                 !
 ! D123  D(52,21,22,55)       -177.6053         -DE/DX =    0.0                 !
 ! D124  D(53,21,22,23)       -179.9549         -DE/DX =    0.0                 !
 ! D125  D(53,21,22,54)         58.2603         -DE/DX =    0.0                 !
 ! D126  D(53,21,22,55)        -57.715          -DE/DX =    0.0                 !
 ! D127  D(21,22,23,24)         16.9323         -DE/DX =    0.0                 !
 ! D128  D(21,22,23,25)       -162.403          -DE/DX =    0.0                 !
 ! D129  D(54,22,23,24)        138.55           -DE/DX =    0.0                 !
 ! D130  D(54,22,23,25)        -40.7853         -DE/DX =    0.0                 !
 ! D131  D(55,22,23,24)       -104.8828         -DE/DX =    0.0                 !
 ! D132  D(55,22,23,25)         75.7818         -DE/DX =    0.0                 !
 ! D133  D(22,23,24,27)       -178.9281         -DE/DX =    0.0                 !
 ! D134  D(22,23,24,56)          0.457          -DE/DX =    0.0                 !
 ! D135  D(25,23,24,27)          0.4994         -DE/DX =    0.0                 !
 ! D136  D(25,23,24,56)        179.8844         -DE/DX =    0.0                 !
 ! D137  D(22,23,25,26)        179.0513         -DE/DX =    0.0                 !
 ! D138  D(22,23,25,57)         -0.1431         -DE/DX =    0.0                 !
 ! D139  D(24,23,25,26)         -0.437          -DE/DX =    0.0                 !
 ! D140  D(24,23,25,57)       -179.6314         -DE/DX =    0.0                 !
 ! D141  D(23,24,27,26)         -0.379          -DE/DX =    0.0                 !
 ! D142  D(23,24,27,81)        169.6654         -DE/DX =    0.0                 !
 ! D143  D(56,24,27,26)       -179.8183         -DE/DX =    0.0                 !
 ! D144  D(56,24,27,81)         -9.7738         -DE/DX =    0.0                 !
 ! D145  D(23,25,26,27)          0.2215         -DE/DX =    0.0                 !
 ! D146  D(23,25,26,58)       -178.1962         -DE/DX =    0.0                 !
 ! D147  D(57,25,26,27)        179.4146         -DE/DX =    0.0                 !
 ! D148  D(57,25,26,58)          0.9969         -DE/DX =    0.0                 !
 ! D149  D(25,26,27,24)          0.0918         -DE/DX =    0.0                 !
 ! D150  D(25,26,27,81)       -170.182          -DE/DX =    0.0                 !
 ! D151  D(58,26,27,24)        178.5082         -DE/DX =    0.0                 !
 ! D152  D(58,26,27,81)          8.2345         -DE/DX =    0.0                 !
 ! D153  D(24,27,81,7)         -83.842          -DE/DX =    0.0                 !
 ! D154  D(24,27,81,20)         11.2306         -DE/DX =    0.0                 !
 ! D155  D(24,27,81,63)         97.6971         -DE/DX =    0.0                 !
 ! D156  D(24,27,81,67)       -177.8958         -DE/DX =    0.0                 !
 ! D157  D(26,27,81,7)          84.4172         -DE/DX =    0.0                 !
 ! D158  D(26,27,81,20)        179.4899         -DE/DX =    0.0                 !
 ! D159  D(26,27,81,63)        -94.0436         -DE/DX =    0.0                 !
 ! D160  D(26,27,81,67)         -9.6366         -DE/DX =    0.0                 !
 ! D161  D(61,59,60,12)          5.3467         -DE/DX =    0.0                 !
 ! D162  D(81,59,60,12)       -142.6386         -DE/DX =    0.0                 !
 ! D163  D(60,59,81,7)          98.4568         -DE/DX =    0.0                 !
 ! D164  D(60,59,81,20)          2.9326         -DE/DX =    0.0                 !
 ! D165  D(60,59,81,63)        -84.218          -DE/DX =    0.0                 !
 ! D166  D(60,59,81,67)       -168.0384         -DE/DX =    0.0                 !
 ! D167  D(61,59,81,7)         -42.3689         -DE/DX =    0.0                 !
 ! D168  D(61,59,81,20)       -137.893          -DE/DX =    0.0                 !
 ! D169  D(61,59,81,63)        134.9564         -DE/DX =    0.0                 !
 ! D170  D(61,59,81,67)         51.1359         -DE/DX =    0.0                 !
 ! D171  D(64,62,63,81)         46.8973         -DE/DX =    0.0                 !
 ! D172  D(77,62,63,81)       -134.1188         -DE/DX =    0.0                 !
 ! D173  D(63,62,64,65)          5.9896         -DE/DX =    0.0                 !
 ! D174  D(63,62,64,71)       -177.0321         -DE/DX =    0.0                 !
 ! D175  D(77,62,64,65)       -173.0334         -DE/DX =    0.0                 !
 ! D176  D(77,62,64,71)          3.9449         -DE/DX =    0.0                 !
 ! D177  D(63,62,77,78)        -66.6237         -DE/DX =    0.0                 !
 ! D178  D(63,62,77,79)         50.6229         -DE/DX =    0.0                 !
 ! D179  D(63,62,77,80)        172.51           -DE/DX =    0.0                 !
 ! D180  D(64,62,77,78)        112.4101         -DE/DX =    0.0                 !
 ! D181  D(64,62,77,79)       -130.3434         -DE/DX =    0.0                 !
 ! D182  D(64,62,77,80)         -8.4563         -DE/DX =    0.0                 !
 ! D183  D(62,63,81,20)        176.8185         -DE/DX =    0.0                 !
 ! D184  D(62,63,81,27)         79.8215         -DE/DX =    0.0                 !
 ! D185  D(62,63,81,59)        -91.9814         -DE/DX =    0.0                 !
 ! D186  D(62,63,81,67)         -8.4772         -DE/DX =    0.0                 !
 ! D187  D(62,64,65,66)        -78.5142         -DE/DX =    0.0                 !
 ! D188  D(62,64,65,69)         37.5445         -DE/DX =    0.0                 !
 ! D189  D(62,64,65,70)        156.4009         -DE/DX =    0.0                 !
 ! D190  D(71,64,65,66)        104.5006         -DE/DX =    0.0                 !
 ! D191  D(71,64,65,69)       -139.4407         -DE/DX =    0.0                 !
 ! D192  D(71,64,65,70)        -20.5844         -DE/DX =    0.0                 !
 ! D193  D(64,65,66,67)         42.8135         -DE/DX =    0.0                 !
 ! D194  D(64,65,66,68)       -141.4399         -DE/DX =    0.0                 !
 ! D195  D(69,65,66,67)        -76.0731         -DE/DX =    0.0                 !
 ! D196  D(69,65,66,68)         99.6735         -DE/DX =    0.0                 !
 ! D197  D(70,65,66,67)        166.2162         -DE/DX =    0.0                 !
 ! D198  D(70,65,66,68)        -18.0373         -DE/DX =    0.0                 !
 ! D199  D(65,66,67,81)         51.7516         -DE/DX =    0.0                 !
 ! D200  D(68,66,67,81)       -123.7072         -DE/DX =    0.0                 !
 ! D201  D(65,66,68,72)          0.2397         -DE/DX =    0.0                 !
 ! D202  D(65,66,68,73)       -166.2998         -DE/DX =    0.0                 !
 ! D203  D(67,66,68,72)        175.8368         -DE/DX =    0.0                 !
 ! D204  D(67,66,68,73)          9.2973         -DE/DX =    0.0                 !
 ! D205  D(66,67,81,7)         121.5392         -DE/DX =    0.0                 !
 ! D206  D(66,67,81,27)       -151.8269         -DE/DX =    0.0                 !
 ! D207  D(66,67,81,59)         27.7178         -DE/DX =    0.0                 !
 ! D208  D(66,67,81,63)        -66.4926         -DE/DX =    0.0                 !
 ! D209  D(66,68,73,74)       -142.5954         -DE/DX =    0.0                 !
 ! D210  D(66,68,73,75)        -22.8222         -DE/DX =    0.0                 !
 ! D211  D(66,68,73,76)         96.1494         -DE/DX =    0.0                 !
 ! D212  D(72,68,73,74)         50.6832         -DE/DX =    0.0                 !
 ! D213  D(72,68,73,75)        170.4564         -DE/DX =    0.0                 !
 ! D214  D(72,68,73,76)        -70.572          -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43MgN8O5(1+)
 Framework group  C1[X(C24H43MgN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.823364   -2.716236   -3.554180
      2          6           0       -3.154376   -1.318961   -3.622195
      3          6           0       -1.923974   -1.186604   -2.766933
      4          6           0       -1.587226   -0.302620   -1.752540
      5          7           0       -0.808201   -2.029431   -2.895998
      6          6           0        0.142623   -1.639272   -1.984492
      7          7           0       -0.294929   -0.590304   -1.271819
      8          6           0       -5.099612   -1.098074   -0.172512
      9          6           0       -5.824250   -0.068010    0.721809
     10          6           0       -5.269339    1.368713    0.557378
     11          6           0       -3.795648    1.436637    0.951802
     12          8           0       -3.404517    0.950418    2.066565
     13          8           0       -2.952392    1.972801    0.067829
     14          6           0       -2.003282   -4.246117    3.025329
     15          6           0       -0.685829   -3.876347    3.738493
     16          6           0        0.071329   -2.768822    3.053501
     17          6           0       -0.135048   -2.068787    1.874278
     18          7           0        1.235237   -2.203059    3.602092
     19          6           0        1.678488   -1.204596    2.769333
     20          7           0        0.868670   -1.097522    1.706577
     21          6           0        4.975388   -3.707305   -1.379855
     22          6           0        5.305355   -2.350198   -2.037512
     23          6           0        4.297038   -1.289362   -1.687147
     24          6           0        3.342900   -1.214974   -0.682570
     25          7           0        4.146386   -0.094206   -2.408001
     26          6           0        3.128948    0.639476   -1.839678
     27          7           0        2.621139   -0.017182   -0.790151
     28          1           0       -4.726171   -2.734783   -4.175815
     29          1           0       -4.111160   -2.962283   -2.525987
     30          1           0       -3.156423   -3.508430   -3.921937
     31          1           0       -3.870266   -0.556910   -3.296004
     32          1           0       -2.909856   -1.086465   -4.669916
     33          1           0       -2.183051    0.495942   -1.333998
     34          1           0       -0.726323   -2.803171   -3.542347
     35          1           0        1.100761   -2.120120   -1.877039
     36          1           0       -4.032063   -1.148565    0.075343
     37          1           0       -5.194149   -0.829702   -1.234392
     38          1           0       -5.527960   -2.100732   -0.038868
     39          1           0       -6.898214   -0.065483    0.486808
     40          1           0       -5.717910   -0.359095    1.774018
     41          1           0       -5.380385    1.720965   -0.474675
     42          1           0       -5.833738    2.048960    1.210949
     43          1           0       -2.680287   -3.385214    2.976112
     44          1           0       -2.514031   -5.048937    3.568516
     45          1           0       -1.817021   -4.597891    2.002832
     46          1           0       -0.912157   -3.573048    4.771855
     47          1           0       -0.047730   -4.770672    3.809398
     48          1           0       -0.936063   -2.173209    1.161830
     49          1           0        1.659448   -2.471072    4.481062
     50          1           0        2.529866   -0.573819    2.964779
     51          1           0        4.970478   -3.627792   -0.285971
     52          1           0        3.994690   -4.077296   -1.702509
     53          1           0        5.727450   -4.455510   -1.653875
     54          1           0        5.345186   -2.475289   -3.129755
     55          1           0        6.311062   -2.031005   -1.725842
     56          1           0        3.122424   -1.931023    0.091647
     57          1           0        4.687816    0.176340   -3.219324
     58          1           0        2.775511    1.590468   -2.204085
     59          8           0       -0.831679    1.283308    1.128650
     60          1           0       -1.282684    0.933762    1.930378
     61          1           0       -1.676816    1.674732    0.579173
     62          6           0        2.773221    2.713716    1.615937
     63          8           0        2.164270    1.601460    1.626992
     64          7           0        2.148754    3.877814    1.271163
     65          6           0        0.707022    3.970955    1.010046
     66          6           0        0.300451    3.461148   -0.379963
     67          8           0        0.811880    2.384411   -0.839673
     68          7           0       -0.663757    4.150669   -1.019112
     69          1           0        0.169627    3.315902    1.708671
     70          1           0        0.387513    5.005177    1.172786
     71          1           0        2.697831    4.728414    1.236508
     72          1           0       -1.061546    4.961156   -0.555497
     73          6           0       -1.377396    3.650322   -2.210961
     74          1           0       -1.563312    4.478177   -2.902506
     75          1           0       -0.756726    2.897104   -2.699974
     76          1           0       -2.320704    3.191466   -1.892284
     77          6           0        4.234273    2.808464    2.011221
     78          1           0        4.332809    2.573734    3.077800
     79          1           0        4.805904    2.059624    1.454118
     80          1           0        4.666211    3.798247    1.832560
     81         12           0        0.817702    0.528485    0.281479
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0974069      0.0737905      0.0668509

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.22661 -19.21868 -19.16877 -19.14743 -19.13910
 Alpha  occ. eigenvalues --  -14.49419 -14.48209 -14.47979 -14.47729 -14.46953
 Alpha  occ. eigenvalues --  -14.43388 -14.42499 -14.41969 -10.42587 -10.41679
 Alpha  occ. eigenvalues --  -10.35775 -10.34850 -10.34332 -10.34202 -10.33934
 Alpha  occ. eigenvalues --  -10.33902 -10.32533 -10.31647 -10.30934 -10.29839
 Alpha  occ. eigenvalues --  -10.29713 -10.29665 -10.29580 -10.28300 -10.28271
 Alpha  occ. eigenvalues --  -10.27704 -10.26970 -10.25363 -10.25096 -10.22486
 Alpha  occ. eigenvalues --  -10.22442 -10.21892  -1.15861  -1.14399  -1.12964
 Alpha  occ. eigenvalues --   -1.11761  -1.11142  -1.08731  -1.04370  -1.03639
 Alpha  occ. eigenvalues --   -1.03210  -0.98747  -0.98695  -0.97535  -0.96915
 Alpha  occ. eigenvalues --   -0.89626  -0.88066  -0.87816  -0.87445  -0.83372
 Alpha  occ. eigenvalues --   -0.82903  -0.82691  -0.81506  -0.81243  -0.78656
 Alpha  occ. eigenvalues --   -0.74108  -0.74019  -0.72810  -0.72450  -0.72109
 Alpha  occ. eigenvalues --   -0.71604  -0.71402  -0.70463  -0.69696  -0.69039
 Alpha  occ. eigenvalues --   -0.67900  -0.67664  -0.64481  -0.64245  -0.63635
 Alpha  occ. eigenvalues --   -0.63075  -0.62439  -0.61511  -0.59832  -0.57709
 Alpha  occ. eigenvalues --   -0.57156  -0.56336  -0.56131  -0.55585  -0.54988
 Alpha  occ. eigenvalues --   -0.54951  -0.54683  -0.54528  -0.53916  -0.53779
 Alpha  occ. eigenvalues --   -0.53422  -0.52742  -0.52572  -0.52375  -0.52263
 Alpha  occ. eigenvalues --   -0.51983  -0.51855  -0.51413  -0.51025  -0.50933
 Alpha  occ. eigenvalues --   -0.50786  -0.50582  -0.50505  -0.49691  -0.49144
 Alpha  occ. eigenvalues --   -0.48422  -0.47959  -0.46987  -0.46802  -0.46402
 Alpha  occ. eigenvalues --   -0.45952  -0.45817  -0.45515  -0.45263  -0.45078
 Alpha  occ. eigenvalues --   -0.45023  -0.44254  -0.43926  -0.43287  -0.43161
 Alpha  occ. eigenvalues --   -0.42849  -0.42474  -0.42012  -0.40711  -0.40158
 Alpha  occ. eigenvalues --   -0.39400  -0.39018  -0.38870  -0.38516  -0.37948
 Alpha  occ. eigenvalues --   -0.37738  -0.37465  -0.37274  -0.36408  -0.35902
 Alpha  occ. eigenvalues --   -0.35486  -0.33661  -0.32323  -0.31549  -0.30224
 Alpha  occ. eigenvalues --   -0.30107  -0.28218
 Alpha virt. eigenvalues --   -0.11134  -0.10112  -0.09230  -0.08320  -0.07902
 Alpha virt. eigenvalues --   -0.05741  -0.04189  -0.03806  -0.03563  -0.02469
 Alpha virt. eigenvalues --   -0.02169  -0.01777  -0.01444  -0.01290   0.00248
 Alpha virt. eigenvalues --    0.00589   0.00842   0.01715   0.02494   0.02933
 Alpha virt. eigenvalues --    0.03435   0.03830   0.04168   0.04576   0.04996
 Alpha virt. eigenvalues --    0.05891   0.06034   0.06441   0.06936   0.06983
 Alpha virt. eigenvalues --    0.07499   0.07882   0.08095   0.08153   0.08392
 Alpha virt. eigenvalues --    0.08798   0.09313   0.09667   0.09715   0.09970
 Alpha virt. eigenvalues --    0.10072   0.10394   0.10462   0.11055   0.11204
 Alpha virt. eigenvalues --    0.11639   0.11752   0.11895   0.12178   0.12342
 Alpha virt. eigenvalues --    0.12424   0.12597   0.12847   0.13190   0.13247
 Alpha virt. eigenvalues --    0.13336   0.13483   0.13790   0.14025   0.14313
 Alpha virt. eigenvalues --    0.14439   0.14787   0.15102   0.15145   0.15331
 Alpha virt. eigenvalues --    0.15783   0.16307   0.16737   0.16829   0.17009
 Alpha virt. eigenvalues --    0.17416   0.17932   0.18246   0.18691   0.19015
 Alpha virt. eigenvalues --    0.19330   0.19881   0.20272   0.20425   0.20604
 Alpha virt. eigenvalues --    0.20868   0.20963   0.21396   0.21568   0.22114
 Alpha virt. eigenvalues --    0.22299   0.22488   0.22644   0.23108   0.23570
 Alpha virt. eigenvalues --    0.23914   0.24232   0.24465   0.24938   0.25157
 Alpha virt. eigenvalues --    0.25319   0.25584   0.25822   0.26122   0.26597
 Alpha virt. eigenvalues --    0.26798   0.27051   0.27428   0.27824   0.28121
 Alpha virt. eigenvalues --    0.28209   0.28468   0.28850   0.29844   0.30454
 Alpha virt. eigenvalues --    0.31249   0.31616   0.32246   0.32325   0.33136
 Alpha virt. eigenvalues --    0.33335   0.33969   0.34115   0.34240   0.34913
 Alpha virt. eigenvalues --    0.35649   0.36003   0.36053   0.36294   0.36925
 Alpha virt. eigenvalues --    0.37075   0.37200   0.37584   0.38012   0.38437
 Alpha virt. eigenvalues --    0.38637   0.39295   0.39599   0.39943   0.40120
 Alpha virt. eigenvalues --    0.40492   0.40874   0.41367   0.41568   0.41847
 Alpha virt. eigenvalues --    0.42224   0.42739   0.42997   0.43165   0.43425
 Alpha virt. eigenvalues --    0.44143   0.44572   0.45504   0.45593   0.46014
 Alpha virt. eigenvalues --    0.46543   0.47323   0.47558   0.48920   0.49229
 Alpha virt. eigenvalues --    0.49695   0.49899   0.50639   0.50906   0.51937
 Alpha virt. eigenvalues --    0.52491   0.53567   0.53832   0.54486   0.55526
 Alpha virt. eigenvalues --    0.55845   0.56278   0.57714   0.58067   0.58979
 Alpha virt. eigenvalues --    0.60739   0.61002   0.64072   0.65045   0.66375
 Alpha virt. eigenvalues --    0.67441   0.68985   0.69698   0.70580   0.70904
 Alpha virt. eigenvalues --    0.73447   0.73980   0.74488   0.75273   0.75761
 Alpha virt. eigenvalues --    0.76663   0.77414   0.78113   0.78365   0.79685
 Alpha virt. eigenvalues --    0.80624   0.81206   0.82856   0.83817   0.84779
 Alpha virt. eigenvalues --    0.84962   0.86026   0.87836   0.88240   0.89203
 Alpha virt. eigenvalues --    0.90108   0.90346   0.90766   0.91784   0.92666
 Alpha virt. eigenvalues --    0.92799   0.94380   0.95203   0.96359   0.97138
 Alpha virt. eigenvalues --    0.98136   0.98839   0.99358   0.99625   1.00366
 Alpha virt. eigenvalues --    1.00783   1.01668   1.02084   1.02662   1.03285
 Alpha virt. eigenvalues --    1.03599   1.03960   1.04245   1.04879   1.05031
 Alpha virt. eigenvalues --    1.05465   1.06081   1.06180   1.06765   1.06932
 Alpha virt. eigenvalues --    1.07145   1.07550   1.08094   1.08224   1.09305
 Alpha virt. eigenvalues --    1.09474   1.10042   1.11136   1.11702   1.12038
 Alpha virt. eigenvalues --    1.12641   1.13785   1.14393   1.15857   1.16257
 Alpha virt. eigenvalues --    1.17060   1.17246   1.19197   1.19394   1.20509
 Alpha virt. eigenvalues --    1.21002   1.21439   1.22550   1.22849   1.23354
 Alpha virt. eigenvalues --    1.24622   1.26981   1.28979   1.31860   1.34264
 Alpha virt. eigenvalues --    1.34427   1.36599   1.36882   1.38795   1.40303
 Alpha virt. eigenvalues --    1.41990   1.45623   1.47607   1.47734   1.48255
 Alpha virt. eigenvalues --    1.49656   1.50555   1.52373   1.54501   1.57490
 Alpha virt. eigenvalues --    1.63011   1.66728   1.69143   1.75705   1.81048
 Alpha virt. eigenvalues --    1.86424   1.90143   2.00781   2.06359   9.48026
          Condensed to atoms (all electrons):
 Mulliken charges:
               1
     1  C   -0.629338
     2  C   -0.458803
     3  C    0.372997
     4  C   -0.411778
     5  N   -0.409106
     6  C   -0.123495
     7  N   -0.253286
     8  C   -0.634425
     9  C   -0.324394
    10  C   -0.406011
    11  C    0.235939
    12  O   -0.412426
    13  O   -0.550471
    14  C   -0.619723
    15  C   -0.422313
    16  C    0.324363
    17  C   -0.322901
    18  N   -0.388166
    19  C   -0.121690
    20  N   -0.282995
    21  C   -0.614132
    22  C   -0.427667
    23  C    0.316176
    24  C   -0.342321
    25  N   -0.390210
    26  C   -0.130059
    27  N   -0.251866
    28  H    0.226321
    29  H    0.233430
    30  H    0.177552
    31  H    0.226889
    32  H    0.209773
    33  H    0.345461
    34  H    0.323297
    35  H    0.264240
    36  H    0.215846
    37  H    0.177822
    38  H    0.194079
    39  H    0.182597
    40  H    0.212680
    41  H    0.187795
    42  H    0.205856
    43  H    0.226215
    44  H    0.217547
    45  H    0.198164
    46  H    0.217862
    47  H    0.214873
    48  H    0.277347
    49  H    0.328523
    50  H    0.279646
    51  H    0.204364
    52  H    0.202770
    53  H    0.223645
    54  H    0.207534
    55  H    0.228206
    56  H    0.278638
    57  H    0.329552
    58  H    0.288800
    59  O   -0.893495
    60  H    0.433701
    61  H    0.435323
    62  C    0.399486
    63  O   -0.386774
    64  N   -0.347950
    65  C   -0.474411
    66  C    0.436987
    67  O   -0.437984
    68  N   -0.344367
    69  H    0.336527
    70  H    0.220376
    71  H    0.323592
    72  H    0.321905
    73  C   -0.575354
    74  H    0.216314
    75  H    0.251489
    76  H    0.297584
    77  C   -0.717150
    78  H    0.254690
    79  H    0.256737
    80  H    0.215385
    81  Mg   1.148165
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.007966
     2  C   -0.022141
     3  C    0.372997
     4  C   -0.066317
     5  N   -0.085809
     6  C    0.140744
     7  N   -0.253286
     8  C   -0.046678
     9  C    0.070883
    10  C   -0.012360
    11  C    0.235939
    12  O   -0.412426
    13  O   -0.550471
    14  C    0.022202
    15  C    0.010422
    16  C    0.324363
    17  C   -0.045554
    18  N   -0.059643
    19  C    0.157956
    20  N   -0.282995
    21  C    0.016647
    22  C    0.008073
    23  C    0.316176
    24  C   -0.063683
    25  N   -0.060657
    26  C    0.158741
    27  N   -0.251866
    59  O   -0.024471
    62  C    0.399486
    63  O   -0.386774
    64  N   -0.024358
    65  C    0.082493
    66  C    0.436987
    67  O   -0.437984
    68  N   -0.022462
    73  C    0.190032
    77  C    0.009662
    81  Mg   1.148165
 Electronic spatial extent (au):  <R**2>=          20003.0321
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             12.7137    Y=              0.5711    Z=             -3.3988  Tot=             13.1726
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -165.4947   YY=           -141.0882   ZZ=           -167.6026
   XY=             11.4642   XZ=             12.8113   YZ=             -1.0601
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.4329   YY=             16.9737   ZZ=             -9.5407
   XY=             11.4642   XZ=             12.8113   YZ=             -1.0601
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            243.1764  YYY=            229.8185  ZZZ=             16.9080  XYY=             76.0296
  XXY=              6.2008  XXZ=           -102.9007  XZZ=            107.6329  YZZ=           -100.0527
  YYZ=             47.8825  XYZ=             36.2796
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10903.7748 YYYY=          -6227.7439 ZZZZ=          -5093.2097 XXXY=             -1.7324
 XXXZ=           -216.6134 YYYX=            156.6581 YYYZ=             31.7971 ZZZX=            203.7853
 ZZZY=           -227.0369 XXYY=          -2899.5962 XXZZ=          -2560.9955 YYZZ=          -1807.9955
 XXYZ=            160.2096 YYXZ=            127.2630 ZZXY=             48.7156
 N-N= 4.531969209106D+03 E-N=-1.313157693143D+04  KE= 1.744936675418D+03
 1\1\GINC-LONG-70A4001LUX\FOpt\RB3LYP\LANL2DZ\C24H43Mg1N8O5(1+)\LONG\16
 -Jun-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\1,1\C,-4.071
 6471244,2.539969997,3.5594524486\C,-3.3329126759,1.1778740866,3.618730
 4363\C,-2.0890073018,1.118408934,2.7749042745\C,-1.6976180604,0.264705
 5107,1.7542067864\N,-1.0190320293,2.0153887375,2.9250523026\C,-0.04061
 43966,1.6848981685,2.0191779173\N,-0.4170244031,0.6234569682,1.2902418
 939\C,-5.2303178172,0.8987711786,0.1466997817\C,-5.8926038203,-0.15627
 63585,-0.7666421614\C,-5.2667264656,-1.5647088846,-0.6125915521\C,-3.7
 876817475,-1.5528551867,-0.9923754711\O,-3.4109341861,-1.0342800862,-2
 .0974675967\O,-2.9268920421,-2.0557326948,-0.1057431902\C,-2.267407110
 2,4.2377803991,-2.983125126\C,-0.925847592,3.943989668,-3.6866316449\C
 ,-0.1199193119,2.8684862179,-3.0062738648\C,-0.3018830404,2.1450391924
 ,-1.8372058893\N,1.0766881472,2.3692180551,-3.5490289483\C,1.562114005
 3,1.3849047623,-2.7229675275\N,0.74840421,1.224244869,-1.6699788902\C,
 4.6860060518,4.0033234254,1.4882128957\C,5.0783291084,2.6571458474,2.1
 339822426\C,4.1289683633,1.5505281002,1.7612297279\C,3.1897969828,1.43
 94579957,0.7459919487\N,4.032434622,0.34086049,2.4669996266\C,3.059410
 1053,-0.4369525991,1.8798964418\N,2.5290921625,0.2052830961,0.83257921
 96\H,-4.9802943245,2.505209191,4.171815105\H,-4.3615011205,2.783109314
 2,2.531146481\H,-3.4496599306,3.3607236616,3.9430186129\H,-4.005729996
 2,0.3842412992,3.2765549677\H,-3.0871601396,0.9458338109,4.6662646455\
 H,-2.2477599798,-0.5581888222,1.3205317761\H,-0.9831148826,2.784644504
 4,3.5808729282\H,0.8927415101,2.2151454251,1.9271259566\H,-4.164351567
 7,1.0064719744,-0.0894343793\H,-5.3214713971,0.6134714066,1.2044536627
 \H,-5.7079501199,1.8798159487,0.0198740447\H,-6.967298536,-0.216254029
 8,-0.5428892961\H,-5.7909172795,0.1521932685,-1.8143488303\H,-5.369792
 8578,-1.9342642514,0.4142247508\H,-5.7892130211,-2.2650871299,-1.27961
 1486\H,-2.9000384914,3.3429980809,-2.9506429586\H,-2.8131019696,5.0198
 771817,-3.5225499035\H,-2.1094089905,4.586541363,-1.9548542979\H,-1.12
 62262475,3.6417248229,-4.725638627\H,-0.3335623431,4.8704214135,-3.740
 8289875\H,-1.114151686,2.2001516332,-1.1320158066\H,1.4952896334,2.668
 7988717,-4.4204625429\H,2.4464595453,0.8006437409,-2.9166061704\H,4.69
 59200179,3.936525656,0.3935124978\H,3.6845755576,4.3190738026,1.804766
 2437\H,5.396166657,4.7855850108,1.7784449587\H,5.1009793354,2.77125627
 49,3.2279174551\H,6.102033966,2.3932682057,1.8292420358\H,2.9406853805
 ,2.1524009093,-0.0223858486\H,4.5789632976,0.0887215678,3.2808299649\H
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 We're simply so accustomed to the marvels of everyday thought
 that we never wonder about it.
 -- Marvin Minsky in "Why people think computers are smart"
 Job cpu time:       0 days  5 hours 54 minutes 21.1 seconds.
 File lengths (MBytes):  RWF=    114 Int=      0 D2E=      0 Chk=     18 Scr=      1
 Normal termination of Gaussian 09 at Tue Jun 16 21:35:36 2020.
